Showing 1–50 of 63 results for author: Yadav, P

Element-Specific Visualization of Layer-Parity and Twist-Dependent Magnetism in CrSBr

Authors: Aalok Tiwari, Shubhada Patil, Ravi Kumar Bandapelli, Alevtina Smekhova, Abhishek Kumar, Wenhao Liu, I-Hsuan Kao, Zhenhong Cui, Raghvendra Posti, Brandon Tran, Zixin Zhai, Priti Yadav, Sandy Adhitia Ekahana, Alexander X. Gray, Bing Lv, Vivekanand Shukla, Florian Kronast, Simranjeet Singh, Jyoti Katoch

Abstract: Van der Waals (vdW) based antiferromagnets (AFMs) are an ideal platform for probing and understanding thickness- and twist-angle-dependent emergent spin phenomena. However, element-specific nanoscale characterization of the spin structure in atomically thin vdW-based AFMs systems and layer-parity effects remain elusive, making them crucial for both fundamental insight into low-dimensional magnetis… ▽ More Van der Waals (vdW) based antiferromagnets (AFMs) are an ideal platform for probing and understanding thickness- and twist-angle-dependent emergent spin phenomena. However, element-specific nanoscale characterization of the spin structure in atomically thin vdW-based AFMs systems and layer-parity effects remain elusive, making them crucial for both fundamental insight into low-dimensional magnetism and the rational design of spintronic devices based on these materials. Here, we utilize X-ray magnetic circular and linear dichroisms paired with photoemission electron microscopy to resolve the magnetic order in atomically thin CrSBr. Our comprehensive measurements reveal CrSBr magnetic structure at the nanoscale and its dependence on the layer number, surface encapsulation, temperature, and applied field. Moreover, in the orthogonally twisted bilayer configuration, obtained by twisting two CrSBr ferromagnetic monolayers by 90$^\circ$, the magnetic easy axis fundamentally differs from the individual monolayers, unlocking a new pathway for moiré magnetism. △ Less

Submitted 28 July, 2026; originally announced July 2026.

Conditional spinodal decomposition in Li-Mg anodes for lithium metal batteries

Authors: Leonardo Shoji Aota, Aubin Leray, Yuqi Liu, Frederic de Geuser, Chanwon Jung, Shyam Katnagallu, Tim M. Schwarz, Alisson Kwiatkowski da Silva, Júlio César Pereira dos Santos, Eric Marchezini Mazzer, Poonam Yadav, Christoph Freysoldt, Frank Stein, Yug Joshi, Se-Ho Kim, Dierk Raabe, Baptiste Gault

Abstract: The development of batteries with high energy density, short charging times and use of sustainable materials is critical for decarbonization. Magnesium (Mg)-based anodes for lithium (Li) metal batteries promote homogeneous Li plating, thereby avoiding the formation of Li dendrites that cause short circuits and battery failure. However, microstructural modifications induced by Li-alloying and their… ▽ More The development of batteries with high energy density, short charging times and use of sustainable materials is critical for decarbonization. Magnesium (Mg)-based anodes for lithium (Li) metal batteries promote homogeneous Li plating, thereby avoiding the formation of Li dendrites that cause short circuits and battery failure. However, microstructural modifications induced by Li-alloying and their influence on battery operation remain elusive. Here, we unveil the previously unknown formation of an ordered B2 phase, which creates a conditional spinodal decomposition with the \b{eta}-body-centered cubic phase. Chemical fluctuations characteristic of spinodal decomposition give rise to uniformly dispersed Li-rich \b{eta}-BCC and Li-poor B2 continuous interconnected phases, with the former providing a fast diffusion pathway for Li diffusion towards the anode, hence decreasing the propensity for dendrite formation at elevated current density. This is achieved using Earth-abundant and inexpensive Mg. △ Less

Submitted 11 June, 2026; originally announced June 2026.

Structure Functions and Intermittency for Coarsening Systems

Authors: Pradeep Kumar Yadav, Mahendra K. Verma, Sanjay Puri

Abstract: In studies of turbulence, there has been extensive use of physical quantities such as {\it energy transfers} and {\it structure functions}. We examine whether these quantities can be useful in understanding problems of domain growth or coarsening, as modeled by the {\it time-dependent Ginzburg-Landau} (TDGL) equation and the {\it Cahn-Hilliard} (CH) equation. This paper has two major themes. First… ▽ More In studies of turbulence, there has been extensive use of physical quantities such as {\it energy transfers} and {\it structure functions}. We examine whether these quantities can be useful in understanding problems of domain growth or coarsening, as modeled by the {\it time-dependent Ginzburg-Landau} (TDGL) equation and the {\it Cahn-Hilliard} (CH) equation. This paper has two major themes. First, we review our recent papers on energy transfers in domain growth. Second, we study structure functions and intermittency for coarsening systems. As a consequence of sharp interfaces, the structure functions scale as $S_q \sim r^{ζ_q}$, where $r$ is the distance between two points. For the TDGL and CH models, $ζ_q = 1$, indicating {\it anomalous scaling} △ Less

Submitted 3 April, 2026; originally announced April 2026.

Comments: 16 pages, 8 figures

Plasmonic Mediated Atomically Engineered 2D Aluminium Quasicrystals for Dopamine Biosensing

Authors: Saswata Goswami, Guilherme S. L. Fabris, Diganta Mondal, Raphael B. de Oliveira, Anyesha Chakraborty, Thakur Prasad Yadav, Nilay Krishna Mukhopadhyay, Samit K. Ray, Douglas S. Galvão, Chandra Sekhar Tiwary

Abstract: Dopamine levels are linked to neurological illnesses like Parkinson's and Alzheimer's. Thus, reliable and sensitive detection of dopamine is crucial for early diagnosis and surveillance of neurodegenerative diseases. Non-noble-metal-based nanomaterials are ideal for light-mediated sensing of organic molecules. Among these, 2D quasicrystal structures consisting of five elements, namely Al70Co10Fe5N… ▽ More Dopamine levels are linked to neurological illnesses like Parkinson's and Alzheimer's. Thus, reliable and sensitive detection of dopamine is crucial for early diagnosis and surveillance of neurodegenerative diseases. Non-noble-metal-based nanomaterials are ideal for light-mediated sensing of organic molecules. Among these, 2D quasicrystal structures consisting of five elements, namely Al70Co10Fe5Ni10Cu5, provide active sites due to their high surface-to-volume ratio, making them excellent for organic chemical sensing. Here, we propose a simple, label-free, spatial self-phase-modulation (SSPM)-based sensing method in liquid form. SSPM-based time evolution of the diffraction pattern for varied mixing levels of a 1100 ppb dopamine solution shows a shift in the active 2D Al QC solution. The 1100 ppb solution shows a distinct value, indicating a change in the nonlinear refractive index. Time-evolution analysis is used to calculate sensitivities to changes in the nonlinear refractive index and time constant. The SPR-activated 2D Al QC nanostructure is used to demonstrate dopamine sensing and to perform qualitative and quantitative evaluations. The SSPM-based sensing has been further compared with other optical-based sensing methods such as Raman spectroscopy, UV-Vis spectroscopy, and FTIR spectroscopy. The experimental observations are also explained using DFT-based simulations. The current SSPM method can be used for rapid, large-scale medical diagnostics. △ Less

Submitted 26 March, 2026; v1 submitted 25 March, 2026; originally announced March 2026.

Unraveling the temperature-responsive charge-disproportionation in BaBiO$_3$

Authors: Sumit Sarkar, Priyanka Yadav, Sourav Chowdhury, Rajamani Raghunathan, Ram Janay Choudhary

Abstract: This study shows that the charge disproportionation at the Bi site in BaBiO$_3$ alters as a function of temperature. Decreasing the temperature from 300K down to 160K leads to a significant modification of the density of states corresponding to the Bi-O hybridized band near the Fermi level (E$_\text{F}$). This modification indicates reduction of Bi 6$sp$ - O 2$p$ hybridization and O 2$p$ spectral… ▽ More This study shows that the charge disproportionation at the Bi site in BaBiO$_3$ alters as a function of temperature. Decreasing the temperature from 300K down to 160K leads to a significant modification of the density of states corresponding to the Bi-O hybridized band near the Fermi level (E$_\text{F}$). This modification indicates reduction of Bi 6$sp$ - O 2$p$ hybridization and O 2$p$ spectral weight near E$_\text{F}$. The strong decrement of covalency at lower temperatures is accompanied by a decrement in O 2$p$ hole density due to possible charge transfer from Bi 6$s$ to the O 2$p$ band. Bi-charge state analysis from Bi-4$f$ core-level spectra showed that at 300K, $δ$ (charge difference between alternate Bi sites) value in 4$\pmδ$ is much less than at 160K, which reveals the transition towards the ionic nature of CD or static CD in BBO at low temperature. On the other hand, O 1$s$ core-level spectra displayed an asymmetric shape, and temperature-dependent modifications of the asymmetric shape and intensity have been observed. This highlights the significant influence of the O 2$p$ band hole on the dynamical CD at the Bi site. △ Less

Submitted 22 February, 2026; originally announced February 2026.

Comments: 6 pages, 4 figures

Visualizing Nanoscopic Acoustic Mode Competition in van der Waals Ferroelectric

Authors: Zhaodong Chu, Carter Fox, Zixin Zhai, Haihua Liu, Priti Yadav, Bing Lv, Yue Li, Thomas E Gage, Jun Xiao, Haidan Wen

Abstract: Understanding how low-dimensional ferroelectrics respond to ultrafast excitation at nanoscales is essential for controlling energy flow and mechanical functionality in next-generation polar devices, yet the nanoscopic structural response to ultrafast depolarization remains unresolved, obscuring the microscopic pathways of acoustic decoherence and energy dissipation. Here, we spatiotemporally resol… ▽ More Understanding how low-dimensional ferroelectrics respond to ultrafast excitation at nanoscales is essential for controlling energy flow and mechanical functionality in next-generation polar devices, yet the nanoscopic structural response to ultrafast depolarization remains unresolved, obscuring the microscopic pathways of acoustic decoherence and energy dissipation. Here, we spatiotemporally resolve lattice motion in the van der Waals ferroelectric NbOI2 using combined ultrafast electron microscopy and diffraction, revealing three acoustic phonons: two transverse shear modes and one longitudinal breathing mode. The transverse mode that shears the layers perpendicular to the in-plane polar axis dominates over that along the polar axis, reflecting anisotropic polarization-strain coupling. Real-space mapping uncovers spatially correlated heterogeneity in mode amplitudes and lifetimes. Regions dominated by a single shear mode exhibit significantly longer acoustic lifetimes than multimode regions, suggesting acoustic phonon-phonon scattering as a major source of decoherence. Our results provide a microscopic understanding of ultrafast depolarization-driven acoustic dynamics and spatially heterogeneous energy dissipation in van der Waals ferroelectrics. △ Less

Submitted 27 February, 2026; v1 submitted 11 February, 2026; originally announced February 2026.

Comments: 3 figures in main text, and 5 figures in SI

Magnetic, transport and electronic properties of Ni$_2$FeAl Heusler alloy nanoparticles: Experimental and theoretical investigation

Authors: Priyanka Yadav, Mohd Zeeshan, Brajesh K. Mani, Rajendra S. Dhaka

Abstract: We present a comprehensive investigation of structural, magnetic and transport properties of Ni$_2$FeAl Heusler alloy nanoparticles (NPs) synthesized via template-less chemical route. The NPs exhibit high saturation magnetization of 3.02 $μ_ {\rm B}$/f.u. at 5~K, large magnetic anisotropy of 0.238 MJ/m$^3$, and a Curie temperature of 874~K. Magnetocaloric analysis reveals a magnetic entropy change… ▽ More We present a comprehensive investigation of structural, magnetic and transport properties of Ni$_2$FeAl Heusler alloy nanoparticles (NPs) synthesized via template-less chemical route. The NPs exhibit high saturation magnetization of 3.02 $μ_ {\rm B}$/f.u. at 5~K, large magnetic anisotropy of 0.238 MJ/m$^3$, and a Curie temperature of 874~K. Magnetocaloric analysis reveals a magnetic entropy change of 3.1 J.kg$^{-1}$K$^{-1}$ at 70 kOe. Low-temperature transport measurements show a weak resistivity upturn, following a $-T^{1/2}$ dependence, indicative of disorder-enhanced electron-electron interactions. First-principles calculations based on density functional theory yield a magneto-crystalline anisotropy energy of 0.987 MJ/m$^3$, consistent with experiment and demonstrate pronounced surface and finite-size effects through comparison of bulk and nanocluster geometries. The combination of high Curie temperature, sizable perpendicular magnetic anisotropy, and moderate spin polarization and magnetic entropy change make the Ni$_2$FeAl as promising candidate for various applications. △ Less

Submitted 1 February, 2026; originally announced February 2026.

Comments: submitted

Observation of Time-Reversal Symmetry Breaking in the Type-I Superconductor YbSb$_2$

Authors: Anshu Kataria, Shashank Srivastava, Dibyendu Samanta, Pushpendra Yadav, Poulami Manna, Suhani Sharma, Priya Mishra, Joel Barker, Adrian D. Hillier, Amit Agarwal, Sudeep Kumar Ghosh, Ravi Prakash Singh

Abstract: The spontaneous breaking of time-reversal symmetry is a hallmark of unconventional superconductivity, typically observed in type-II superconductors. Here, we report evidence of time-reversal symmetry breaking in the type-I superconductor YbSb$_2$. Zero-field $μ$SR measurements reveal spontaneous internal magnetic fields emerging just below the superconducting transition, while transverse-field… ▽ More The spontaneous breaking of time-reversal symmetry is a hallmark of unconventional superconductivity, typically observed in type-II superconductors. Here, we report evidence of time-reversal symmetry breaking in the type-I superconductor YbSb$_2$. Zero-field $μ$SR measurements reveal spontaneous internal magnetic fields emerging just below the superconducting transition, while transverse-field $μ$SR confirms a fully gapped type-I superconducting state. Our first-principles calculations identify YbSb$_2$ as a ${\mathbb Z}_2$ topological metal hosting a Dirac nodal line near the Fermi level. Symmetry analysis within the Ginzburg Landau framework indicates an internally antisymmetric nonunitary triplet (INT) state as the most probable superconducting ground state. Calculations based on an effective low-energy model further demonstrate that this INT state hosts gapless Majorana surface modes, establishing YbSb$_2$ as a topological superconductor. Our results highlight YbSb$_2$ as a unique material platform where type-I superconductivity coexists with triplet-pairing and nontrivial topology. △ Less

Submitted 12 January, 2026; originally announced January 2026.

Comments: 9 pages, 3 figures,

Role of Disorder in Governing the Magnetic Properties of Cu2IrO3

Authors: Priyanka Yadav, Sumit Sarkar, Vishal Kumar, Sanjay Singh, Martin A Karlsen, Martin Etter, Sourav Chowdhury, Subhajit Nandy, Yogesh Singh

Abstract: Cu$_2$IrO$_3$ is a honeycomb iridate which has been studied recently as a candidate Kitaev quantum spin liquid. Its magnetic ground state however, has been reported to be quantum disordered, spin glassy, or magnetically ordered depending on synthesis details. We have prepared a Cu$_2$IrO$_3$ sample with large antisite disorder and studied in detail its structure (global and local), charge states,… ▽ More Cu$_2$IrO$_3$ is a honeycomb iridate which has been studied recently as a candidate Kitaev quantum spin liquid. Its magnetic ground state however, has been reported to be quantum disordered, spin glassy, or magnetically ordered depending on synthesis details. We have prepared a Cu$_2$IrO$_3$ sample with large antisite disorder and studied in detail its structure (global and local), charge states, and thermodynamic properties to try to quantify and characterize the disorder and its connection to the magnetic ground state. X-ray diffraction, Extended x-ray absorption fine structure(EXAFS) and X-ray pair distribution function analysis revealed a large site disorder ($\sim$25\%), while XPS and XANES reveal mixed valence of Cu and Ir following Cu$^{1+}$ + Ir$^{4+}$ $\rightarrow$ Cu$^{2+}$ + Ir$^{3+}$. This combination of site disorder and charge redistribution generates competing antiferromagnetic interactions and magnetic frustration, resulting in dynamically fluctuating AFM clusters near 80K that freeze below 29K. These results demonstrate the crucial role of synthesis dependent disorder in determining the magnetic ground state of Cu$_2$IrO$_3$. △ Less

Submitted 12 January, 2026; originally announced January 2026.

Comments: 15 pages, 15 figures

Atomic-scale spin sensing of a 2D $d$-wave altermagnet via helical tunneling

Authors: Zhuying Wang, Shuikang Yu, Xingkai Cheng, Xiaoyu Xiao, Wanru Ma, Feixiong Quan, Hongxi Song, Kunming Zhang, Yunmei Zhang, Yitian Ma, Wenhao Liu, Priti Yadav, Xiangbiao Shi, Zhijun Wang, Qian Niu, Yang Gao, Bin Xiang, Junwei Liu, Zhenyu Wang, Xianhui Chen

Abstract: Altermagnetism simultaneously possesses nonrelativistic spin responses and zero net magnetization, thus combining advantages of ferromagnetism and antiferromagnetism. This superiority originates from its unique dual feature, i.e., opposite-magnetic sublattices in real space and alternating spin polarization in momentum space enforced by the same crystal symmetry. Therefore, the determination of an… ▽ More Altermagnetism simultaneously possesses nonrelativistic spin responses and zero net magnetization, thus combining advantages of ferromagnetism and antiferromagnetism. This superiority originates from its unique dual feature, i.e., opposite-magnetic sublattices in real space and alternating spin polarization in momentum space enforced by the same crystal symmetry. Therefore, the determination of an altermagnetic order and its unique spin response inherently necessitates atomic-scale spin-resolved measurements in real and momentum spaces, an experimental milestone yet to be achieved. Here, via utilizing the helical edge (hinge) modes of a higher order topological insulator as the spin sensor, we realize spin-resolved scanning tunneling microscopy which enables us to pin down the dual-space feature of a layered $d$-wave altermagnet, KV$_2$Se$_2$O. In real space, atomic-registered mapping demonstrates the checkerboard antiferromagnetic order together with density-wave lattice modulation, and in momentum space, spin-resolved spectroscopic imaging provides a direct visualization of d-wave spin splitting of the band structure. Critically, using this new topology-guaranteed spin filter we directly reveal the unidirectional, spin-polarized quasiparticle excitations originating from the crystal symmetry-paired X and Y valleys around opposite magnetic sublattices simultaneously --the unique spin response for $d$-wave altermagnetism. Our experiments establish a solid basis for the exploration and utilization of altermagnetism in layered materials and further facilitate access to atomic-scale spin sensing and manipulating of 2D quantum materials. △ Less

Submitted 29 December, 2025; originally announced December 2025.

Comments: 21 pages and 5 figures. Extended data figures and Supplementary notes are available from the corresponding author upon request. Comments are welcome

Harnessing Multifractality to Enhance Thermal Stability in Mixed-Phase Vanadium Oxide Thin Films

Authors: Abhijeet Das, Ram Pratap Yadav, Rashmi Roy Karmakar, Jyoti Jaiswal, Sanjeev Kumar

Abstract: Vanadium oxide thin films exhibit temperature-driven electronic transitions desirable for sensing and microelectronic applications, yet their performance is often limited by thermal hysteresis. This study demonstrates that electronic stability is governed not simply by roughness or crystallinity but by a unique combination of surface morphological complexity and thermal hysteresis, revealed across… ▽ More Vanadium oxide thin films exhibit temperature-driven electronic transitions desirable for sensing and microelectronic applications, yet their performance is often limited by thermal hysteresis. This study demonstrates that electronic stability is governed not simply by roughness or crystallinity but by a unique combination of surface morphological complexity and thermal hysteresis, revealed across films deposited with varying working pressure using Direct Current/Radio Frequency magnetron sputtering. Specifically, the film grown at 15 mTorr shows a distinct convergence of highest morphological vertical complexity and lowest thermal hysteresis, exhibiting nearly reversible transport with activation energies ranging from 0.26 to 0.28 eV and negative temperature coefficients of resistance between -0.0337 and -0.035 K-1. While conventional roughness metrics and mono-fractal parameters do not capture this behavior, multifractal detrended fluctuation analysis uncovers a pronounced peak in multifractality strength, which correlates inversely with thermal hysteresis. This highlights multifractality strength as a predictive descriptor of electronic stability, identifying a multiscale structural signature that enhances stress accommodation during thermal cycling. These results define an optimal deposition window and provide a morphology-guided pathway for developing thermally robust mixed-phase vanadium oxide films. △ Less

Submitted 2 December, 2025; originally announced December 2025.

Magnetic structure evolution and magnetoelastic coupling across the spin reorientation transition in TmCrO3

Authors: Vishesh Sharma, Gaurav Gautam, Poonam Yadav, Chin-Wei Wang, Kaya Wei, N. P. Lalla, Theo Siegrist, Shivani Sharma

Abstract: We present a comprehensive study of the magnetic structure evolution across the spin reorientation transition in orthorhombic (Pnma) TmCrO3. Magnetic susceptibility reveals canted antiferromagnetic (CAFM) ordering at T_N = 125 K, two compensation points (T_comp1 and T_comp2), followed by magnetization reversal with a magnetic susceptibility minimum between T_comp1 and T_comp2. Heat capacity shows… ▽ More We present a comprehensive study of the magnetic structure evolution across the spin reorientation transition in orthorhombic (Pnma) TmCrO3. Magnetic susceptibility reveals canted antiferromagnetic (CAFM) ordering at T_N = 125 K, two compensation points (T_comp1 and T_comp2), followed by magnetization reversal with a magnetic susceptibility minimum between T_comp1 and T_comp2. Heat capacity shows a sharp lambda-type transition at T_N, associated with the long-range antiferromagnetic ordering of Cr, followed by a broad feature near 9 K. Neutron powder diffraction (NPD) establishes the Pn'm'a (Gamma2) magnetic structure below T_N. A gradual change in magnetic structure occurs during the spin-reorientation (SRO) transition below 30 K, where the magnetic symmetry transforms from Pn'm'a (Gamma2) to Pn'ma' (Gamma4) phase. However, below the SRO, neither Gamma2 nor Gamma4 alone adequately fit the intensity of magnetic reflections. A satisfactory refinement is achieved using the monoclinic subgroup P21'/c', derived from a combination of Gamma2 and Gamma4. The gradual SRO of Tm and Cr moments across the compensation regime is consistent with the magnetic symmetry P21'/c'. Furthermore, the ordered moments of Cr and Tm in TmCrO3 exhibit a complex, non-monotonic temperature dependence, with the Tm sublattice driving the spin-reorientation transition near the compensation point. Anomalies in the lattice parameters reveal strong magnetoelastic coupling, linking structural distortions to the SRO. △ Less

Submitted 10 November, 2025; originally announced November 2025.

Comments: 17 pages, 8 figures

Exciton dynamics in equilibrium and nonequilibrium regimes

Authors: Pushpendra Yadav

Abstract: The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena like electron-hole liquids emerge - is less explored. This thesis presents a first-principles study of excitons in two-dimensional materials. We use the GW app… ▽ More The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena like electron-hole liquids emerge - is less explored. This thesis presents a first-principles study of excitons in two-dimensional materials. We use the GW approximation and the Bethe-Salpeter equation to investigate their properties from equilibrium to nonequilibrium conditions. We first demonstrate how increasing photo-excited carrier density leads to a redshift-blueshift crossover of excitons. We then show that electron-phonon interactions critically modify optical spectra and exciton lifetimes at finite temperatures. Finally, we unify these effects to demonstrate the formation of an electron-hole liquid phase above a critical carrier density and below a critical temperature. Our work identifies how enhanced Coulomb interactions in two dimensions can stabilize this phase at significantly higher temperatures, proposing promising material candidates for observing these collective states. △ Less

Submitted 30 October, 2025; originally announced October 2025.

Comments: Ph.D. Thesis

Controlled growth of polar altermagnets via chemical vapor transport

Authors: Hiraka Haruhiro, Raktim Datta, Poonam Yadav, Anzar Ali, Suheon Lee, Matthias J. Gutmann, Duhee Yoon, Dirk Wulferding, Xianghan Xu, Moon-Ho Jo, Sang-Wook Cheong, Sungkyun Choi

Abstract: Altermagnetic properties have been recently proposed in polar magnetic oxides, M$_{2}$Mo$_{3}$O$_{8}$ (M = Mn, Fe, Co, Ni), where improved characteristics of stronger magnetoelectric coupling and higher magnetic transition temperatures were observed. Thus, understanding their microscopic origins is of fundamental and technological importance. However, the difficulty in growing large single crystal… ▽ More Altermagnetic properties have been recently proposed in polar magnetic oxides, M$_{2}$Mo$_{3}$O$_{8}$ (M = Mn, Fe, Co, Ni), where improved characteristics of stronger magnetoelectric coupling and higher magnetic transition temperatures were observed. Thus, understanding their microscopic origins is of fundamental and technological importance. However, the difficulty in growing large single crystals hinders detailed experimental studies. Here, we report the successful growth of large single crystals of the pyroelectric antiferromagnet using two representative compounds, Fe$_{2}$Mo$_{3}$O$_{8}$ and NiZnMo$_{3}$O$_{8}$. Growth was optimized using various parameters, finding the transport agent density as a primary factor, which depends strongly on the position of the pellet, the starting powder form, and the volume of the ampule. We demonstrated a controlled growth method by manipulating the convection and diffusion kinetics. High-quality crystals were characterized by using single-crystal X-ray diffraction, Laue diffraction, magnetic susceptibility, and Raman spectroscopy. Manipulation of magnetic properties through nonmagnetic Zn doping was shown in NiZnMo$_{3}$O$_{8}$. Our results enable the detailed investigation and manipulation of their unconventional altermagnetic and multiferroic properties. This study provides crucial insight into the controlled growth of other functional quantum materials. △ Less

Submitted 15 September, 2025; originally announced September 2025.

Comments: 12 pages, 8 figures, 1 Table

Journal ref: Cryst. Growth Des. 25, 4991 (2025)

Hydrogen storage in nanocrystalline high entropy material

Authors: Yogesh Kumar Yadav, Mohammad Abu Shaz, Thakur Prasad Yadav

Abstract: In this study, a single-phase nanocrystalline Al-Cu-Fe-Ni-Cr high-entropy alloy (HEA) has been synthesized by mechanical alloying and comprehensively investigated for hydrogen storage responses evaluated in details. High-energy attritor ball mill was used to synthesize the alloy from elemental powder, and hexane medium was used as a process control agent. As synthesized materials was nanocrystalli… ▽ More In this study, a single-phase nanocrystalline Al-Cu-Fe-Ni-Cr high-entropy alloy (HEA) has been synthesized by mechanical alloying and comprehensively investigated for hydrogen storage responses evaluated in details. High-energy attritor ball mill was used to synthesize the alloy from elemental powder, and hexane medium was used as a process control agent. As synthesized materials was nanocrystalline in nature after 40 h of milling with a lattice parameter of 0.289 nm body-centered cubic (BCC) phase. As synthesized nanocrystalline Al-Cu-Fe-Ni-Cr HEA demonstrated remarkable hydrogen storage properties, absorbing 2.1 wt.% of hydrogen in 3 minutes at 300°C with 50 atm of hydrogen pressure. At the same temperature, it also desorbed about 1.6 wt.% of hydrogen in 6 minutes. These quick rates of absorption and desorption demonstrate how well the alloy absorbs and releases hydrogen. Additionally, the alloy showed outstanding cyclic stability, retaining almost all of its hydrogen capacity across 25 cycles with only a slight 0.2 wt.% loss. The nanocrystalline Al-Cu-Fe-Ni-Cr HEA is a potential option for hydrogen storage applications due to its outstanding cycle stability and fast kinetics of hydrogen storage and release. △ Less

Submitted 3 September, 2025; originally announced September 2025.

Comments: 22 pages, 9 Figures

MSC Class: 00A69

Anion Doping Driven Non-Ferroelectric-to-Ferroelectric Phase Transition in Epitaxial Y:HfO2

Authors: Soumyajyoti Mondal, Binoy Krishna De, Asraful Haque, Shubham Kumar Parate, Arup Basak, Naushad Ahemad, Pramod Kumar Yadav, Kaushal Tiwari, Bhagwati Prasad, Matthew K. Sharpe, Catia Costa, Satheesh Krishnamurthy, Pavan Nukala

Abstract: Oxygen vacancies are often essential for stabilizing the orthorhombic ferroelectric phase in HfO2, with cationic doping widely employed to introduce such defects. In contrast, systematic studies on anionic doping to induce ferroelectricity remains largely in nascent stages. Here, using epitaxial Y:HfO2 films grown on ITO-buffered YSZ substrates that initially crystallize predominantly in the monoc… ▽ More Oxygen vacancies are often essential for stabilizing the orthorhombic ferroelectric phase in HfO2, with cationic doping widely employed to introduce such defects. In contrast, systematic studies on anionic doping to induce ferroelectricity remains largely in nascent stages. Here, using epitaxial Y:HfO2 films grown on ITO-buffered YSZ substrates that initially crystallize predominantly in the monoclinic non-polar phase, we demonstrate that post-deposition rapid thermal annealing in N2 atmosphere at 900 °C enables nitrogen incorporation without disrupting epitaxy. As the annealing duration increases from 10 s to 2 min, the monoclinic phase diminishes, accompanied by the emergence of robust ferroelectric hysteresis and a corresponding increase in the orthorhombic phase fraction. Combining independent spectroscopic and compositional analyses, we experimentally establish that nitrogen preferentially incorporates into pre-existing neutral oxygen-vacancy sites, converting them into charged oxygen vacancies that drive the transformation from the non-polar monoclinic phase to the ferroelectric orthorhombic phase. Our epitaxial model platform therefore reveals an anion-mediated defect-engineering pathway for controlling ferroelectricity in Y:HfO2, establishing nitrogen incorporation not merely as a chemical dopant, but as a route to fundamentally reconfigure the defect thermodynamics governing phase stability in fluorite ferroelectrics. △ Less

Submitted 25 June, 2026; v1 submitted 2 September, 2025; originally announced September 2025.

Comments: Manuscript: 17 pages, 4 figures, Supplementary Information: 7 figures, 3 texts, 5 tables

Coarsening Kinetics in Active Model B+: Macroscale and Microscale Phase Separation

Authors: Pradeep Kumar Yadav, Shradha Mishra, Sanjay Puri

Abstract: We perform a comprehensive numerical investigation of the coarsening kinetics of active Brownian particles modeled by the {\it Active Model B+} (AMB+). This model was introduced by Tjhung et al. [Phys. Rev. X {\bf 8}, 031080 (2018)] and is a generalization of Model B for a conserved order parameter, with two additional activity terms. These terms correspond to rotation-free current (of strength… ▽ More We perform a comprehensive numerical investigation of the coarsening kinetics of active Brownian particles modeled by the {\it Active Model B+} (AMB+). This model was introduced by Tjhung et al. [Phys. Rev. X {\bf 8}, 031080 (2018)] and is a generalization of Model B for a conserved order parameter, with two additional activity terms. These terms correspond to rotation-free current (of strength $λ$) and rotational current (of strength $ξ$). We find that the presence of rotational current $(ξ\neq 0)$ significantly affects growth kinetics. Depending on the parameter values, AMB+ exhibits either {\it macroscale phase separation} (MPS) or {\it microscale phase separation} ($μ$PS). We present detailed results for the kinetics of MPS and $μ$PS in AMB+ with critical composition. △ Less

Submitted 27 August, 2025; v1 submitted 17 June, 2025; originally announced June 2025.

Structural Inhomogeneities and Suppressed Magneto-Structural Coupling in Mn-Substituted GeCo2O4

Authors: Shivani Sharma, Pooja Jain, Benny Schundelmier, Chin-Wei Wang, Poonam Yadav, Adrienn Maria Szucs, Kaya Wei, N. P. Lalla, Theo Siegrist

Abstract: A comprehensive study of Ge1-xMnxCo2O4 (GMCO) system was conducted using neutron powder diffraction (NPD), x-ray diffraction (XRD), Scanning electron microscopy, magnetometry, and heat capacity measurements. Comparative analysis with GeCo2O4 (GCO) highlights the influence of Mn substitution on the crystal and magnetic structure at low temperature. Surprisingly, phase separation is observed in GMCO… ▽ More A comprehensive study of Ge1-xMnxCo2O4 (GMCO) system was conducted using neutron powder diffraction (NPD), x-ray diffraction (XRD), Scanning electron microscopy, magnetometry, and heat capacity measurements. Comparative analysis with GeCo2O4 (GCO) highlights the influence of Mn substitution on the crystal and magnetic structure at low temperature. Surprisingly, phase separation is observed in GMCO with a targeted nominal composition of Ge0.5Mn0.5Co2O4. SEM/EDX analysis reveals that the sample predominantly consists of a Mn-rich primary phase with approximate stoichiometry Mn0.74Ge0.18Co2O4, along with a minor Ge-rich secondary phase of composition Ge0.91Mn0.19Co2O4. Although both GCO and GMCO crystallize in cubic symmetry at room temperature, a substantial difference in low-temperature structural properties has been observed. Magnetic and heat capacity data indicate ferrimagnetic ordering in the Mn-rich phase near TC = 108 K, while the Ge-rich phase exhibits antiferromagnetic order at TN = 22 K in GMCO. Analysis of heat capacity data reveals that the estimated magnetic entropy amounts to only 63% of the theoretical value expected in GMCO. A collinear ferrimagnetic arrangement is observed in the Mn rich phase below the magnetic ordering temperature, characterized by antiparallel spins of the Mn at A site and Co at B site along the c-direction. At 5 K, the refined magnetic moments are 2.31(3) for MnA and 1.82(3) uB for CoB in the Mn rich ferrimagnetic phase. The magnetic structure at 5 K in the Ge rich secondary phase is identical to the antiferromagnetic structure of the parent compound GeCo2O4. The refined value of the CoB moment in this phase at 5 K is 2.53(3) uB. △ Less

Submitted 16 June, 2025; originally announced June 2025.

Comments: 19 pages,

Stability of Highly Hydrogenated Monolayer Graphene in Ultra-High Vacuum and in Air

Authors: Alice Apponi, Orlando Castellano, Daniele Paoloni, Domenica Convertino, Neeraj Mishra, Camilla Coletti, Andrea Casale, Luca Cecchini, Alfredo G. Cocco, Benedetta Corcione, Nicola D'Ambrosio, Angelo Esposito, Marcello Messina, Francesco Pandolfi, Francesca Pofi, Ilaria Rago, Nicola Rossi, Sammar Tayyab, Ravi Prakash Yadav, Federico Virzi, Carlo Mariani, Gianluca Cavoto, Alessandro Ruocco

Abstract: The stability of hydrogenated monolayer graphene was investigated via X-ray photoemission spectroscopy (XPS) for two different environmental conditions: ultra-high vacuum (UHV) and ambient pressure. The study is carried out by measuring the C 1s line shape evolution for two hydrogenated samples one kept in the UHV chamber and the other progressively exposed to air. In particular, the $sp^3$ relati… ▽ More The stability of hydrogenated monolayer graphene was investigated via X-ray photoemission spectroscopy (XPS) for two different environmental conditions: ultra-high vacuum (UHV) and ambient pressure. The study is carried out by measuring the C 1s line shape evolution for two hydrogenated samples one kept in the UHV chamber and the other progressively exposed to air. In particular, the $sp^3$ relative intensity in the C 1s core-level spectrum, represented by the area ratio $\frac{sp^3}{sp^2+sp^3}$, was used as a marker for the hydrogenation-level. After four months in UHV, it resulted almost unchanged within the experimental uncertainty. Thus, a long-term stability of hydrogenated monolayer graphene was found, that indicates this material as a good candidate for hydrogen (or tritium) storage as long as it is kept in vacuum. On the other hand, the C 1s spectrum of the sample exposed to air shows a significant oxidation. A rapid growth up to saturation of the carbon oxides was observed with a time constant $τ$ = 2.8 $\pm$ 1.2 hours. Finally, the re-exposure of the oxidised sample to atomic hydrogen was found to be an effective method for the recovery of hydrogenated graphene. The CH stretching mode was measured via electron energy loss spectroscopy as direct footprint of hydrogenated graphene recovery. △ Less

Submitted 28 January, 2026; v1 submitted 16 April, 2025; originally announced April 2025.

Ultrasensitive Electrochemical Sensor for Perfluorooctanoic Acid Detection Using Two-dimensional Aluminium Quasicrystal

Authors: Anyesha Chakraborty, Raphael Tromer, Thakur Prasad Yadav, Nilay Krishna Mukhopadhyay, Basudev Lahiri, Rahul Rao, Ajit. K. Roy, Nirupam Aich, Cristiano F. Woellner, Douglas S. Galvao, Chandra Sekhar Tiwary

Abstract: Per- and polyfluoroalkyl substances (PFAS), often referred as "forever chemicals," are pervasive environmental pollutants due to their resistance to degradation. Among these, perfluorooctanoic acid (PFOA) poses significant threats to human health, contaminating water sources globally. Here, we have demonstrated the potential of a novel electrochemical sensor based on two-dimensional (2D) aluminium… ▽ More Per- and polyfluoroalkyl substances (PFAS), often referred as "forever chemicals," are pervasive environmental pollutants due to their resistance to degradation. Among these, perfluorooctanoic acid (PFOA) poses significant threats to human health, contaminating water sources globally. Here, we have demonstrated the potential of a novel electrochemical sensor based on two-dimensional (2D) aluminium-based multicomponent quasicrystals (2D-Al QC) for the ultrasensitive sub-picomolar level detection of PFOA. The 2D-Al QC-inked electrode was employed here to detect PFOA by differential pulse voltammetry (DPV). The limit of detection (LoD) achieved is 0.59 +/- 0.05 pM. The sensor was evaluated for selectivity with other interfering compounds, repeatability of cycles, and reproducibility for five similar electrodes with a deviation of 0.8 %. The stability of the sensor has also been analysed after ninety days ,which shows a minimal variation of 15%. Spectroscopic techniques and theoretical calculations were further utilized to understand the interaction between the 2D-Al QC and PFOA. The results demonstrate that the 2D-Al QC offers a promising platform for the rapid and sensitive detection of PFOA, potentially addressing current environmental monitoring challenges. △ Less

Submitted 6 January, 2025; originally announced January 2025.

Catalytic activity of Al-Cu-Fe-Ni-Cr high entropy alloy

Authors: Yogesh Kumar Yadav, Mohammad Abu Shaz, Thakur Prasad Yadav

Abstract: Magnesium hydride (MgH2) is a promising material for hydrogen storage because of its abundance and beneficial properties, such as high storage capacity and cost-effectiveness under mild conditions. Despite of these benefits, MgH2 unfavorable thermodynamics and kinetics make it difficult to use in real applications. In this work, the hydrogen storage properties of MgH2have been improved using Al-Cu… ▽ More Magnesium hydride (MgH2) is a promising material for hydrogen storage because of its abundance and beneficial properties, such as high storage capacity and cost-effectiveness under mild conditions. Despite of these benefits, MgH2 unfavorable thermodynamics and kinetics make it difficult to use in real applications. In this work, the hydrogen storage properties of MgH2have been improved using Al-Cu-Fe-Ni-Cr high entropy alloy (HEA) based catalysts, which has been synthesized via mechanical alloying. The experimental findings show that the beginning desorption temperature of MgH2significantly lowered from 425°C to 180°C by adding 5 wt. % Al-Cu-Fe-Ni-Cr HEA in MgH2. Moreover, the catalyst shows enhanced kinetics, attaining 7.3 wt. % hydrogen absorption in 3 minutes at 320°C with 15 atm hydrogen pressure, and ~5 wt. % desorption in 6 minutes at 320°C. These results highlight, how much lower its desorption temperature is than those of other well-known catalysts. Over a span of 25 cycles, MgH2 catalyzed by Al-Cu-Fe-Ni-Cr HEA exhibits remarkable cyclic stability with negligible fluctuations (~ 0.05 wt. %).After a thorough characterization of the materials, a workable catalytic mechanism for HEA was proposed in light of the results. △ Less

Submitted 8 January, 2025; originally announced January 2025.

Comments: 39 pages, 10 Figures

Chemical leaching of Al-Cu-Co decagonal quasicrystals

Authors: Shashank Shekhar Mishra, Thakur Prasad Yadav

Abstract: In the present investigation, the chemical leaching of the poly-grain Al65Cu15Co20 and Al65Cu20Co15 decagonal quasicrystalline alloy have been studied. The polished surfaces of as-cast alloys were leached with 10 mole NaOH solution for 0.5- 8 hours. The x-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques have been used for structural and microstructural… ▽ More In the present investigation, the chemical leaching of the poly-grain Al65Cu15Co20 and Al65Cu20Co15 decagonal quasicrystalline alloy have been studied. The polished surfaces of as-cast alloys were leached with 10 mole NaOH solution for 0.5- 8 hours. The x-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques have been used for structural and microstructural characterization. Energy dispersive x-ray analysis has been carried out for chemical composition analysis. Chemical leaching exclusively removes the Al from the surfaces of the Al65Cu15Co20 and Al65Cu20Co15 decagonal quasicrystalline alloys, consequently by the formation of porous structure containing nano size particles of Cu, Co and their oxides have been observed. Al65Cu15Co20 exhibits high porosity in comparison to Al65Cu20Co15 alloy, however the size of the precipitated nano-particles i.e. Cu, Co, Cu2O and CuO were smaller in the case of Al65Cu20Co15 alloy. The energy dispersive X-ray analysis mapping suggests homogeneous distribution of Cu and Co found on the leached surface and the presence of oxygen was also detected. △ Less

Submitted 29 December, 2024; originally announced December 2024.

Comments: 14 pages, 10 figures

MSC Class: 14J60 ACM Class: F.2.2

Phonon-Assisted Photoluminescence and Exciton Recombination in Monolayer Aluminum Nitride

Authors: Pushpendra Yadav, Amit Agarwal, Sitangshu Bhattacharya

Abstract: Efficient solid-state photon emitters with longer operating lifetimes in the ultraviolet (UV) wavelength range are crucial for optoelectronic devices. However, finding suitable material candidates has been a significant challenge. Here, we demonstrate that hexagonal aluminum nitride (AlN) monolayers exhibit strong photoluminescence emission within the UV range of 3.94 - 4.05 eV. We show that these… ▽ More Efficient solid-state photon emitters with longer operating lifetimes in the ultraviolet (UV) wavelength range are crucial for optoelectronic devices. However, finding suitable material candidates has been a significant challenge. Here, we demonstrate that hexagonal aluminum nitride (AlN) monolayers exhibit strong photoluminescence emission within the UV range of 3.94 - 4.05 eV. We show that these emissions in indirect bandgap AlN are facilitated by phonon modes with finite lattice momentum. These phonon modes promote efficient recombination of electrons and holes from the $Γ$ to K point of the Brillouin zone. Our findings provide a foundation for developing advanced optoelectronic devices and efficient UV light sources based on hexagonal AlN monolayers. △ Less

Submitted 1 September, 2024; originally announced September 2024.

Magnetic correlations and Griffith-like phase in Co$_2$TiSi$_{0.5}$Al$_{0.5}$ Heusler alloy

Authors: Priyanka Yadav, Brajesh K. Mani, Rajendra S. Dhaka

Abstract: We present a comprehensive study aimed at elucidating the complex magnetic correlations in Co$_2$TiSi$_{0.5}$Al$_{0.5}$ Heusler alloy having the partial B2-type structure amid L2$_1$ cubic main phase. The thermo-magnetization measurements at 100 Oe reveal the presence of two magnetic transitions at T$\rm_{C1}=278~K$ and T$\rm_{C2}=270~K$, respectively, with saturation magnetization of around 1.2… ▽ More We present a comprehensive study aimed at elucidating the complex magnetic correlations in Co$_2$TiSi$_{0.5}$Al$_{0.5}$ Heusler alloy having the partial B2-type structure amid L2$_1$ cubic main phase. The thermo-magnetization measurements at 100 Oe reveal the presence of two magnetic transitions at T$\rm_{C1}=278~K$ and T$\rm_{C2}=270~K$, respectively, with saturation magnetization of around 1.2 $μ\rm_ B$/f.u. at 5~K. Our magnetic field dependent studies reveal the dominance of T$\rm_{C1}$ transition at lower fields ($μ_0\rm H \leqslant 0.03~Tesla$); however, at higher fields the T$\rm_{C2}$ transition becomes more pronounced. The observation of remnant magnetization above Curie temperature suggests the development of Griffiths-like phase, which is extensively analyzed through {\it ac} and {\it dc}- magnetic susceptibility ($χ$) data. The evaluation of magnetocaloric potential indicates second order phase transition with notable $ΔS_{\rm M}=$ 2.22 Jkg$^{-1}$K$^{-1}$ at 7 Tesla. The low-field ($μ_0\rm H \leqslant 0.1~Tesla$) magnetic entropy ($ΔS_{\rm M}$) curves exhibit two non-identical positive peaks. The nature and range of spin interactions near T$\rm_C$ were scrutinized through rigorous critical phenomenon analysis, and the values of exponents $α, β, γ$ and $δ$ to be $0.063, 0.361, 1.108$ and $3.943$, respectively, which are found to be slightly deviating from mean-field theory towards 3D Heisenberg model. Additionally, the exchange magnetic interactions are found to decay as $J(r) \sim r^{-4.6}$. Furthermore, the density functional theory results reveal the half-metallic nature exhibiting 100\% spin polarization (SP). However, the electronic and magnetic properties are greatly affected by the incorporation of structural disorder, which results in drastic reduction of SP to mere 8.3\%. △ Less

Submitted 23 August, 2024; originally announced August 2024.

Comments: submitted

Grain boundaries control lithiation of solid solution substrates in lithium metal batteries

Authors: Leonardo Shoji Aota, Chanwon Jung, Siyuan Zhang, Ömer K. Büyükuslu, Poonam Yadav, Mahander Pratap Singh, Xinren Chen, Eric Woods, Christina Scheu, Se-Ho Kim, Dierk Raabe, Baptiste Gault

Abstract: The development of sustainable transportation and communication systems requires an increase in both energy density and capacity retention of Li-batteries. Using substrates forming a solid solution with body centered cubic Li enhances the cycle stability of anode-less batteries. However, it remains unclear how the substrate microstructure affects the lithiation behavior. Here, we deploy a correlat… ▽ More The development of sustainable transportation and communication systems requires an increase in both energy density and capacity retention of Li-batteries. Using substrates forming a solid solution with body centered cubic Li enhances the cycle stability of anode-less batteries. However, it remains unclear how the substrate microstructure affects the lithiation behavior. Here, we deploy a correlative, near-atomic scale probing approach through combined ion- and electron-microscopy to examine the distribution of Li in Li-Ag diffusion couples as model system. We reveal that Li regions with over 93.8% at.% nucleate within Ag at random high angle grain boundaries, whereas grain interiors are not lithiated. We evidence the role of kinetics and mechanical constraint from the microstructure over equilibrium thermodynamics in dictating the lithiation process. The findings suggest that grain size and grain boundary character are critical to enhance the electrochemical performance of interlayers/electrodes, particularly for improving lithiation kinetics and hence reducing dendrite formation. △ Less

Submitted 12 July, 2024; originally announced July 2024.

Structural and Magnetic properties of Ge0.5Mn0.5Co2O4 using neutron diffraction

Authors: Pooja Jain, Benny Schundelmier, Chin-Wei Wang, Poonam Yadav, Kaya Wei, N. P. Lalla, Shivani Sharma

Abstract: The structural and magnetic properties of Ge0.5Mn0.5Co2O4 (GMCO) have been investigated in detail utilizing neutron powder diffraction (NPD), x-ray diffraction (XRD), DC magnetometry, and heat capacity analysis and compared with GeCo2O4. Despite both compounds exhibiting a cubic structure at room temperature, a substantial difference on low temperature structural properties have been observed for… ▽ More The structural and magnetic properties of Ge0.5Mn0.5Co2O4 (GMCO) have been investigated in detail utilizing neutron powder diffraction (NPD), x-ray diffraction (XRD), DC magnetometry, and heat capacity analysis and compared with GeCo2O4. Despite both compounds exhibiting a cubic structure at room temperature, a substantial difference on low temperature structural properties have been observed for GMCO, indicating the effect of Mn substitution on crystal structure. The magnetic and heat capacity data reveal a ferrimagnetic ordering around 108 K in GMCO. A minor secondary phase is confirmed which undergoes long range AFM ordering at further lower temperatures. This secondary phase remains undetected in XRD due to identical lattice parameters. Furthermore, the analysis of heat capacity data indicates a broadening of the high-temperature transition, attributing to the short-range correlation persisting up to higher temperatures. The estimated magnetic entropy amounts is 63% of the value expected for GMCO. The missing entropy is likely linked with the short-range magnetic correlations persisting well above the transition temperature. Cation distribution at the A and B sites has been estimated in GMCO using NPD. Magnetic structures are also confirmed in the main phase as well as in the secondary phase using NPD analysis. The high-temperature transition corresponds to the ferrimagnetic ordering of A and B site cations in the main phase. A collinear ferrimagnetic arrangement of A and B site spins aligned parallel to c axis is observed. The average values of A and B site moments in the ferrimagnetic phase at 5 K are 2.31(3) and 1.82(3)mB, respectively, with the temperature dependence of moments following the expected power law behavior. The low-temperature ordering is attributed to the antiferromagnetic ordering of B site ions associated with the secondary phase, something similar to GeCo2O4. △ Less

Submitted 1 July, 2024; originally announced July 2024.

Comments: 16 pages, 9 figures

Spectral Energy Transfers in Domain Growth Problems

Authors: Pradeep Kumar Yadav, Mahendra Kumar Verma, Sanjay Puri

Abstract: In the domain growth process, small structures gradually vanish, leaving behind larger ones. We investigate spectral energy transfers in two standard models for domain growth: (a) the {\it Cahn-Hilliard} (CH) equation with conserved dynamics, and (b) the {\it time-dependent Ginzburg-Landau} (TDGL) equation with non-conserved dynamics. The nonlinear terms in these equations dissipate fluctuations a… ▽ More In the domain growth process, small structures gradually vanish, leaving behind larger ones. We investigate spectral energy transfers in two standard models for domain growth: (a) the {\it Cahn-Hilliard} (CH) equation with conserved dynamics, and (b) the {\it time-dependent Ginzburg-Landau} (TDGL) equation with non-conserved dynamics. The nonlinear terms in these equations dissipate fluctuations and facilitate energy transfers among Fourier modes. In the TDGL equation, only the $φ(\mathbf{k} = 0, t)$ mode survives, and the order parameter $φ(\mathbf{r},t)$ approaches a uniform state with $φ= +1$ or $-1$. On the other hand, there is no dynamics of the $φ(\mathbf{k} = 0, t)$ mode in the CH equation due to the conservation law, highlighting the different dynamics of these equations. △ Less

Submitted 28 June, 2024; originally announced June 2024.

AB5 type multicomponent TiVCoNiMn2 high-entropy alloy

Authors: Abhishek Kumar, M. A. Shaz, N. K. Mukhopadhyay, Thakur Prasad Yadav

Abstract: Recent theoretical and practical research has focused on multi-component High Entropy Alloys (HEAs), which have superior mechanical and functional properties than standard alloys based on a single major element, thereby establishing a new field. A multi-component HEA contains five or more primary elements at concentrations ranging from 5 to 35 atomic percent. We examined the microstructure and mec… ▽ More Recent theoretical and practical research has focused on multi-component High Entropy Alloys (HEAs), which have superior mechanical and functional properties than standard alloys based on a single major element, thereby establishing a new field. A multi-component HEA contains five or more primary elements at concentrations ranging from 5 to 35 atomic percent. We examined the microstructure and mechanical properties of TiVCoNiMn2 HEA. The mixing enthalpy and other thermodynamic parameters were determined using Meidma's model. TiVCoNiMn2 exhibits a mixing enthalpy of -15.6 kJ/mol and an atomic radius mismatch of approximately 10.03%. HEA is derived from both hydride and non-hydride-producing elements. This could be a useful hydrogen storage material. The hydrogen absorption/desorption capabilities of these HEAs are promising. △ Less

Submitted 24 March, 2024; originally announced March 2024.

Comments: 5 pages, 4 Figures

MSC Class: 14J60 ACM Class: I.6.5

High Entropy Alloy Catalytic Action on MgH2 Hydrogen Storage Materials

Authors: S. K. Verma, S. S. Mishra, N. K. Mukhopadhyay, T. P. Yadav

Abstract: Magnesium hydride (MgH2) is the mostly used material for solid-state hydrogen storage. However, their slow kinetics and highly unfavorable thermodynamics make them unsuitable for the practical applications. The current study describes the unusual catalytic action of a new class of catalyst, a high-entropy alloy (HEA) of Al20Cr16Mn16Fe16Co16Ni16, on the de/re-hydrogenation properties of MgH2. The o… ▽ More Magnesium hydride (MgH2) is the mostly used material for solid-state hydrogen storage. However, their slow kinetics and highly unfavorable thermodynamics make them unsuitable for the practical applications. The current study describes the unusual catalytic action of a new class of catalyst, a high-entropy alloy (HEA) of Al20Cr16Mn16Fe16Co16Ni16, on the de/re-hydrogenation properties of MgH2. The onset desorption temperature of MgH2 is reduced significantly from 376 °C (for pristine MgH2) to 338 degC when it is catalyzed with a HEA-based catalyst. On the other hand, a fast de/re-hydrogenation kinetics of MgH2 was observed during the addition of HEA-based catalyst. It ab sorbs 6.1 wt% of hydrogen in just 2 minutes at a temperature of 300 degC under 10 atm hydrogen pressure and desorbs ~ 5.4 wt% within 40 minutes. At moderate temperatures and low pressure, the HEA-based catalyst reduced desorption temperatures and improved re-hydrogenation kinetics. Even after 25 cycles of de/re-hydrogenation, the storage capacity of MgH2 catalyzed with the leached version of HEA degrades negligibly. △ Less

Submitted 23 July, 2023; originally announced July 2023.

Comments: 23 pages, 12 Figures, 2 Table

Noncollinear magnetic order, in-plane anisotropy, and magnetoelectric coupling in a pyroelectric honeycomb antiferromagnet Ni$_{2}$Mo$_{3}$O$_{8}$

Authors: Poonam Yadav, Suheon Lee, G. L. Pascut, Jaewook Kim, Matthias J. Gutmann, Xianghan Xu, Bin Gao, Sang-Wook Cheong, Valery Kiryukhin, Sungkyun Choi

Abstract: Ni$_{2}$Mo$_{3}$O$_{8}$ is a pyroelectric honeycomb antiferromagnet exhibiting peculiar changes of its electric polarization at magnetic transitions. Ni$_{2}$Mo$_{3}$O$_{8}$ stands out from the isostructural magnetic compounds, showing an anomalously low magnetic transition temperature and unique magnetic anisotropy. We determine the magnetic structure of Ni$_{2}$Mo$_{3}$O$_{8}$ utilizing high-res… ▽ More Ni$_{2}$Mo$_{3}$O$_{8}$ is a pyroelectric honeycomb antiferromagnet exhibiting peculiar changes of its electric polarization at magnetic transitions. Ni$_{2}$Mo$_{3}$O$_{8}$ stands out from the isostructural magnetic compounds, showing an anomalously low magnetic transition temperature and unique magnetic anisotropy. We determine the magnetic structure of Ni$_{2}$Mo$_{3}$O$_{8}$ utilizing high-resolution powder and single-crystal neutron diffraction. A noncollinear stripy antiferromagnetic order is found in the honeycomb planes. The magnetic space group is \textit{P$_C$na}2$_1$. The in-plane magnetic connection is of the stripy type both for the $ab$-plane and the $c$-axis spin components. This is a simpler connection than the one proposed previously. The ferromagnetic interlayer order of the $c$-axis spin components in our model is also distinct. The magnetic anisotropy of Ni$_{2}$Mo$_{3}$O$_{8}$ is characterized by orientation-dependent magnetic susceptibility measurements on a single crystal, consistent with neutron diffraction analysis. The local magnetoelectric tensor analysis using our magnetic models provides new insights into its magnetoelectric coupling and polarization. Thus, our results deliver essential information for understanding both the unusual magnetoelectric properties of Ni$_{2}$Mo$_{3}$O$_{8}$ and the prospects for observation of exotic nonreciprocal, Hall, and magnonic effects characteristic to this compound family. △ Less

Submitted 22 January, 2024; v1 submitted 28 April, 2023; originally announced April 2023.

Comments: 28 pages, 23 figures, 14 tables

Journal ref: Physical Review Research 5, 033099 (2023)

Partial molecular orbitals in face-sharing 3$d$ manganese trimer: Comparative studies on Ba$_{4}$TaMn$_{3}$O$_{12}$ and Ba$_{4}$NbMn$_{3}$O$_{12}$

Authors: Anzar Ali, Heung-Sik Kim, Poonam Yadav, Suheon Lee, Duhee Yoon, Sungkyun Choi

Abstract: We present a molecular orbital candidate Ba$_{4}$TaMn$_{3}$O$_{12}$ with a face-sharing octahedra trimer, by comparing it with a related compound Ba$_{4}$NbMn$_{3}$O$_{12}$. The synthesis of the polycrystalline powder is optimized by suppressing the secondary impurity phase via x-ray diffraction. Magnetic susceptibility measurements on the optimized samples reveal a weak magnetic hysteresis with m… ▽ More We present a molecular orbital candidate Ba$_{4}$TaMn$_{3}$O$_{12}$ with a face-sharing octahedra trimer, by comparing it with a related compound Ba$_{4}$NbMn$_{3}$O$_{12}$. The synthesis of the polycrystalline powder is optimized by suppressing the secondary impurity phase via x-ray diffraction. Magnetic susceptibility measurements on the optimized samples reveal a weak magnetic hysteresis with magnetic transitions consistent with heat capacity results. The effective magnetic moments from susceptibility indicate a strongly coupled $S=2$ antiferromagnetic trimer at around room temperature, whereas the estimated magnetic entropy from heat capacity suggests the localized $S=3/2$ timer. These results can be explainable by a partial molecular orbital state, in which three $t_{2g}$ electrons are localized in each Mn ion and one $e_{g}$ electron is delocalized over two-end Mn ions of the trimer based on density functional theory calculations. This unconventional 3$d$ orbital state is comprehended as a consequence of competition between the hybrid interatomic orbitals within the Mn trimer and the local moment formation by on-site Coulomb correlations. △ Less

Submitted 6 April, 2024; v1 submitted 28 April, 2023; originally announced April 2023.

Comments: 15 pages, 12 figures, 4 tables

Journal ref: Phys. Rev. Research 6, 013231 (2024)

Room temperature electron-hole liquid phase in monolayer MoSi$_2$Z$_4$ (Z = pinctogen)

Authors: Pushpendra Yadav, K. V. Adarsh, Amit Agarwal

Abstract: Photo-excited electrons and holes in insulators, above a critical density and below a critical temperature, can condense to form an electron-hole liquid (EHL) phase. However, observing the EHL phase at room temperature is extremely challenging. Here, we introduce the monolayer MoSi$_2$Z$_4$ (Z= N, As, P) series of compounds as a promising platform for observing the EHL phase at room temperature. T… ▽ More Photo-excited electrons and holes in insulators, above a critical density and below a critical temperature, can condense to form an electron-hole liquid (EHL) phase. However, observing the EHL phase at room temperature is extremely challenging. Here, we introduce the monolayer MoSi$_2$Z$_4$ (Z= N, As, P) series of compounds as a promising platform for observing the EHL phase at room temperature. The higher impact of the Coulomb interactions in two dimensions helps these monolayers support the EHL phase with an increased EHL binding energy and transition temperature, along with strongly bound excitons. Our findings motivate further exploration of the MoSi$_2$Z$_4$ monolayers for realizing the EHL phase at high temperatures to harness collective phenomena for optoelectronic applications. △ Less

Submitted 11 March, 2023; originally announced March 2023.

Symbiotic Dynamics in Living Liquid Crystals

Authors: Aditya Vats, Pradeep Kumar Yadav, Varsha Banerjee, Sanjay Puri

Abstract: An amalgamate of nematic liquid crystals and active matter, referred to as living liquid crystals, is a promising self-healing material with futuristic applications for targeted delivery of information and micro-cargo. We provide a phenomenological model to study the symbiotic pattern dynamics in this contemporary system using the Toner-Tu model for active matter (AM), the Landau-de Gennes free en… ▽ More An amalgamate of nematic liquid crystals and active matter, referred to as living liquid crystals, is a promising self-healing material with futuristic applications for targeted delivery of information and micro-cargo. We provide a phenomenological model to study the symbiotic pattern dynamics in this contemporary system using the Toner-Tu model for active matter (AM), the Landau-de Gennes free energy for liquid crystals (LCs), and an experimentally motivated coupling term that favours co-alignment of the active and nematic components. Our extensive theoretical studies unfold two novel steady states, chimeras and solitons, with sharp regions of distinct orientational order that sweep through the coupled system in synchrony. The induced dynamics in the passive nematic is unprecedented. We show that the symbiotic dynamics of the AM and LC components can be exploited to induce and manipulate order in an otherwise disordered system. △ Less

Submitted 17 February, 2023; originally announced February 2023.

Room Temperature Ferroelectricity, Ferromagnetism, and Anomalous Hall Effect in Half-metallic Monolayer CrTe

Authors: Imran Ahamed, Atasi Chakraborty, Pushpendra Yadav, Rik Dey, Yogesh Singh Chauhan, Somnath Bhowmick, Amit Agarwal

Abstract: Two-dimensional materials hosting ferroelectricity and ferromagnetism are crucial for low-power and high-speed information processing technologies. However, intrinsic 2D multiferroics in the monolayer limit are rare. Here, we demonstrate that monolayer CrTe, obtained by cleaving the [002] surface, is dynamically stable multiferroic at temperatures beyond room temperature. We show that it orders fe… ▽ More Two-dimensional materials hosting ferroelectricity and ferromagnetism are crucial for low-power and high-speed information processing technologies. However, intrinsic 2D multiferroics in the monolayer limit are rare. Here, we demonstrate that monolayer CrTe, obtained by cleaving the [002] surface, is dynamically stable multiferroic at temperatures beyond room temperature. We show that it orders ferromagnetically with significant in-plane magnetocrystalline anisotropy, and it is a half-metal featuring a large half-metal gap. Remarkably, the broken inversion symmetry and buckled geometry of monolayer CrTe make it a ferroelectric with a large spontaneous out-of-plane polarization and significant magnetoelectric coupling. In addition, we demonstrate polarization or electric field-induced tunability of the anomalous Hall effect, accompanied by substantial bandstructure modulation. Our findings establish monolayer CrTe as a room-temperature multiferroic with great potential for applications in spintronics and ferroelectric devices. △ Less

Submitted 24 October, 2023; v1 submitted 4 February, 2023; originally announced February 2023.

Comments: 9 double column pages, and 5 figures; A significantly updated version predicting monolayer CrTe to be an intrinsic multiferroic at room temperature

Nitrogen in Silicon for Room Temperature Single Electron Tunneling Devices

Authors: Pooja Yadav, Hemant Arora, Arup Samanta

Abstract: Single electron transistor (SET) is an advanced tool to exploit in quantum devices. Working of such devices at room-temperature is essential for practical utilization. Dopant based single-electron devices are well studied at low-temperature although a few devices are developed for high-temperature operation with certain limitations. Here, we propose and theoretically exhibit that nitrogen (N) dono… ▽ More Single electron transistor (SET) is an advanced tool to exploit in quantum devices. Working of such devices at room-temperature is essential for practical utilization. Dopant based single-electron devices are well studied at low-temperature although a few devices are developed for high-temperature operation with certain limitations. Here, we propose and theoretically exhibit that nitrogen (N) donor in silicon is an important candidate for effective designing of such devices. Theoretical calculation of density-of-states using semi-empirical DFT method indicates that N-donor in silicon has deep ground state compared to a phosphorus (P) donor. N-donor spectrum is explored in nano-silicon along with the P-donor. Comparative data of Bohr radius of N-donor and P-donor is also reported. The simulated current-voltage characteristics confirm that N-doped device is better suited for SET operation at room-temperature. △ Less

Submitted 27 January, 2023; originally announced January 2023.

Emergence of field-induced memory effect in spin ices

Authors: Pramod K. Yadav, Rajnikant Upadhyay, Rahul Kumar, Pavan Nukala, Chandan Upadhyay

Abstract: Out-of-equilibrium investigation of strongly correlated materials deciphers the hidden equilibrium properties. Herein, we have investigated the out-of-equilibrium magnetic properties of polycrystalline Dy2Ti2O7 and Ho2Ti2O7 spin ices. The experimental results show the emergence of magnetic field-induced anomalous hysteresis observed only in temperature/magnetic field-dependent ac susceptibility me… ▽ More Out-of-equilibrium investigation of strongly correlated materials deciphers the hidden equilibrium properties. Herein, we have investigated the out-of-equilibrium magnetic properties of polycrystalline Dy2Ti2O7 and Ho2Ti2O7 spin ices. The experimental results show the emergence of magnetic field-induced anomalous hysteresis observed only in temperature/magnetic field-dependent ac susceptibility measurements. The observed memory effect (anomalous thermomagnetic hysteresis) strongly depends on the driving thermal and non-thermal variables. Contrary, in the absence of the magnetic field, dipolar interaction induced Ising paramagnetic to spin ice crossover develops a liquid-gas transition type hysteresis below 4 K. Unlike field-induced hysteresis, it shows weak dependency on thermal and non-thermal variables. Due to the non-colinear spin structure, the applied dc bias magnetic field produces quench disorder sites in the cooperative Ising spin matrix and suppresses the spin-phonon coupling. These quench disorders create dynamic spin correlations governed by quantum fluctuations, having slow spin relaxation and quick decay times, which additionally contribute to ac susceptibility. The initial conditions and measurement protocol decide the magnitude and sign of this dynamical term contributing to ac susceptibility. It has been suggested that such kind of out-of-equilibrium properties emerge by the cumulative effect of geometric frustration, disorder, quantum fluctuations, and the cooperative nature of spin dynamics of these materials. △ Less

Submitted 18 January, 2023; originally announced January 2023.

Comments: 16 pages, 3 figures

Hydrogen storage in C14 type TiVZrMnCoFe high entropy alloy

Authors: A. Kumar, T. P. Yadav, M. A. Shaz, N. K. Mukhopadhyay

Abstract: In this present investigation, we discussed the synthesis, microstructure, and hydrogen storage behavior intermetallic Laves phase in a hexanal TiVZrMnCoFe high entropy alloy. In this HEA, three elements are hydride-forming elements and the other three are non-hydride-forming elements (Fe, Mn, Co). The thermodynamic parameter like enthalpy of mixing was calculated using Meidmas model.The possibili… ▽ More In this present investigation, we discussed the synthesis, microstructure, and hydrogen storage behavior intermetallic Laves phase in a hexanal TiVZrMnCoFe high entropy alloy. In this HEA, three elements are hydride-forming elements and the other three are non-hydride-forming elements (Fe, Mn, Co). The thermodynamic parameter like enthalpy of mixing was calculated using Meidmas model.The possibility of developing high entropy Laves phase-based hydrogen storage materials was advocated. △ Less

Submitted 12 January, 2023; originally announced January 2023.

Comments: 16 pages 6 Figures

Catalytic action of two-dimensional layered materials (WS2, and MoS2) on hydrogen sorption properties of MgH2

Authors: S. K. Verma, M. A. Shaz, T. P. Yadav

Abstract: The present study reports the catalytic action of two-dimensional (2D) layered materials (MoS2 and WS2) for improving the de/re-hydrogenation kinetics of MgH2. The MgH2 start desorbing at 277 C with a hydrogen storage capacity of 5.95 wt% in the presence of WS2 catalyst whereas onset desorption temperature of MgH2 catalyzed by MoS2 is 330 C. The MgH2-WS2 absorbed hydrogen ~ 3.72 wt% within 1.3 min… ▽ More The present study reports the catalytic action of two-dimensional (2D) layered materials (MoS2 and WS2) for improving the de/re-hydrogenation kinetics of MgH2. The MgH2 start desorbing at 277 C with a hydrogen storage capacity of 5.95 wt% in the presence of WS2 catalyst whereas onset desorption temperature of MgH2 catalyzed by MoS2 is 330 C. The MgH2-WS2 absorbed hydrogen ~ 3.72 wt% within 1.3 minutes at 300 C under 13 atm hydrogen pressure and it desorbed ~5.57 wt% within 20 minutes at 300 C under 1 atm hydrogen pressure. We have performed 25 cycles of dehydrogenation (under 1 atm hydrogen pressure at 300 C) and re-hydrogenation (under 13 atm hydrogen pressure at 300 °C) to ensure cyclic stability of catalyzed version of MgH2 where MgH2-WS2 shows better cyclic stability than MgH2-MoS2. MgH2-WS2 also shows the lower reaction activation energy ~117 kJ/mol as compare to other catalyzed and uncatalyzed samples. On the other hand, these catalysts (WS2 and MoS2) do not have any impact on the thermodynamical parameters that is change in enthalpy. △ Less

Submitted 7 January, 2023; originally announced January 2023.

Comments: 24 pages 12 Figures

Strongly bound excitons in monolayer MoSi$_2$Z$_4$ (Z = pnictogen)

Authors: Pushpendra Yadav, Bramhachari Khamari, Bahadur Singh, K. V. Adarsh, Amit Agarwal

Abstract: Reduced dielectric screening in two-dimensional materials enables bound excitons, which modifies their optical absorption and optoelectronic response even at room temperature. Here, we demonstrate the existence of excitons in the bandgap of the monolayer family of the newly discovered synthetic MoSi$_2$Z$_4$ (Z = N, P, and As) series of materials. All three monolayers support several bright and st… ▽ More Reduced dielectric screening in two-dimensional materials enables bound excitons, which modifies their optical absorption and optoelectronic response even at room temperature. Here, we demonstrate the existence of excitons in the bandgap of the monolayer family of the newly discovered synthetic MoSi$_2$Z$_4$ (Z = N, P, and As) series of materials. All three monolayers support several bright and strongly bound excitons with binding energies varying from 1 eV to 1.35 eV for the lowest energy exciton resonances. On increasing the pump fluence, the exciton binding energies get renormalized, leading to a redshift-blueshift crossover. Our study shows that the MoSi$_2$Z$_4$ series of monolayers offer an exciting test-bed for exploring the physics of strongly bound excitons and their non-equilibrium dynamics. △ Less

Submitted 10 July, 2022; originally announced July 2022.

Comments: 10 pages, 5 figures, 2 tables. Comments and suggestions are most welcome

Role of local structural distortions on the origin of j=1/2 pseudo-spin state in sodium iridate

Authors: Priyanka Yadav, Sumit Sarkar, Manju Sharma, Rajamani Raghunathan, Ram Janay Choudhary, D. M. Phase

Abstract: Na2IrO3 (NIO) is known to be a spin-orbit (SO) driven j=1/2 pseudo-spin Mott-Hubbard (M-H) insulator. However, the microscopic origin of the pseudo-spin state and the role of local structural distortions have not been clearly understood. Using a combination of theoretical calculations and x-ray spectroscopy, we show that the energetics in the vicinity of Fermi level (EF) is governed by SO interact… ▽ More Na2IrO3 (NIO) is known to be a spin-orbit (SO) driven j=1/2 pseudo-spin Mott-Hubbard (M-H) insulator. However, the microscopic origin of the pseudo-spin state and the role of local structural distortions have not been clearly understood. Using a combination of theoretical calculations and x-ray spectroscopy, we show that the energetics in the vicinity of Fermi level (EF) is governed by SO interactions, electron correlation and local octahedral distortions. Contrary to the earlier understanding, here we show that the j=3/2 and 1/2 pseudo-spin states have admixture of both t2g and eg characters due to local structural distortion. Reduction of local octahedral symmetry also enables Ir 5d- O2p hybridization around the EF resulting in a M-H insulator with enhanced charge transfer character. The possibility of Slater insulator phase is also ruled out by a combination of absence of room temperature DoS in valence band spectra, calculated moments and temperature dependent magnetization measurements. △ Less

Submitted 12 May, 2022; originally announced May 2022.

Comments: 18 pages, 8 figures

Inelastic Cotunneling Resonances in the Coulomb-Blockade Transport in Donor-Atom Transistors

Authors: Pooja Yadav, Soumya Chakraborty, Daniel Moraru, Arup Samanta

Abstract: We report finite-bias characteristics of electrical transport through phosphorus donors in silicon nanoscale transistors, in which we observe inelastic-cotunneling current in the Coulomb blockade region. The cotunneling current appears like a resonant-tunneling current peak emerging from the excited state at the crossover between blockade and non-blockade regions. These cotunneling features are un… ▽ More We report finite-bias characteristics of electrical transport through phosphorus donors in silicon nanoscale transistors, in which we observe inelastic-cotunneling current in the Coulomb blockade region. The cotunneling current appears like a resonant-tunneling current peak emerging from the excited state at the crossover between blockade and non-blockade regions. These cotunneling features are unique, since the inelastic-cotunneling currents have so far been reported either as a broader hump or as a continuous increment of current. This finding is ascribed purely due to excitation-related inelastic cotunneling involving the ground and excited states. Theoretical calculations were performed for a two-level quantum dot, supporting our experimental observation. △ Less

Submitted 8 April, 2022; originally announced April 2022.

Uniform Graphene on Cu and Au Substrates

Authors: Ch. Ravi Prakash Patel, K. Awasthi, Thaur Prasad Yadav

Abstract: We report the synthesis of single and bi layer graphene films by low pressure chemical vapor deposition technique on Cu and Au substrates. The as grown films were characterized by transmission electron microscopy, scanning electron microscopy and Raman spectroscopy techniques. The large lateral area graphene deposited on Cu can easily be transferred on Si SiO2. In the case of Au substrate both the… ▽ More We report the synthesis of single and bi layer graphene films by low pressure chemical vapor deposition technique on Cu and Au substrates. The as grown films were characterized by transmission electron microscopy, scanning electron microscopy and Raman spectroscopy techniques. The large lateral area graphene deposited on Cu can easily be transferred on Si SiO2. In the case of Au substrate both the adsorption and diffusion-precipitation leads to the growth of graphene. △ Less

Submitted 3 September, 2021; originally announced September 2021.

Comments: 7 pages, 6 figures

Thin film of Al-Ga-Pd-Mn quasicrystalline alloy

Authors: Thakur Prasad Yadav

Abstract: Thin film quasicrystal coatings have unique properties such as very high electrical and thermal resistivity and very low surface energy. A nano quasicrystalline thin film of icosahedral Al-Ga-Pd-Mn alloy, has produced by flash evaporation followed by annealing. Attempts will be made to discuss the micromechanisms for the formation of quasicrystalline thin film in Al-Ga-Pd-Mn alloys Thin film quasicrystal coatings have unique properties such as very high electrical and thermal resistivity and very low surface energy. A nano quasicrystalline thin film of icosahedral Al-Ga-Pd-Mn alloy, has produced by flash evaporation followed by annealing. Attempts will be made to discuss the micromechanisms for the formation of quasicrystalline thin film in Al-Ga-Pd-Mn alloys △ Less

Submitted 3 July, 2021; originally announced July 2021.

Comments: 13 pages, 5 Figures. arXiv admin note: substantial text overlap with arXiv:0806.2382

Competing magnetic interactions and magnetocaloric effect in Ho$_5$Sn$_3$

Authors: Suman Mondal, Pushpendra Yadav, Anan Bari Sarkar, Prabir Dutta, Saurav Giri, Amit Agarwal, Subham Majumdar

Abstract: The rare-earth intermetallic compound Ho$_5$Sn$_3$ demonstrates fascinating magnetic properties which include temperature-driven multiple magnetic transitions and field driven metamagnetism. We address the magnetic character of this exciting compound through a combined experimental and theoretical studies. Ho$_5$Sn$_3$ orders antiferromagnetically below $~28$ K, and shows further spin reorientatio… ▽ More The rare-earth intermetallic compound Ho$_5$Sn$_3$ demonstrates fascinating magnetic properties which include temperature-driven multiple magnetic transitions and field driven metamagnetism. We address the magnetic character of this exciting compound through a combined experimental and theoretical studies. Ho$_5$Sn$_3$ orders antiferromagnetically below $~28$ K, and shows further spin reorientation transitions at 15 K and 12 K. We observe a sizable amount of low-temperature magnetocaloric effect in Ho$_5$Sn$_3$ with a maximum value of entropy change $ΔS$ = -9.5 JKg$^{-1}$K$^{-1}$ for an applied field of $H$ = 50 kOe at around 30 K. The field hysteresis is almost zero above 15 K where magneto-caloric effect is important. Interestingly, $ΔS$ is found to change its sign from positive to negative as the temperature is increased above about 8 K, which can be linked to the multiple spin reorientation transitions. The signature of the metamagnetism is visible in the $ΔS$ versus $H$ plot. The magnetic ground-state, obtained from the density functional theory based calculation, is susceptible to the effective Coulomb interaction ($U_{\rm eff}$) between electrons. Depending upon the value of $U_{\rm eff}$, the ground-state can be ferromagnetic or antiferromagnetic. The compound shows large relaxation (14\% change in magnetization in 60 min) in the field cooled state with a logarithmic time variation, which may be connected to the competing magnetic ground-states observed in our theoretical calculations. The competing magnetic ground-states is also evident from the small value of the paramagnetic Curie-Weiss temperature. △ Less

Submitted 24 June, 2021; originally announced June 2021.

Comments: 10 pages, 6 figures

Suppression of long-range ordering and multiferroicity in Sr-substituted Ba3-xSrxMnNb2O9 (x = 1 and 3)

Authors: Shivani Sharma, Premakumar Yanda, Poonam Yadav, Ivan da Silva, A. Sundaresan

Abstract: Effects of Sr substitution at A-site in ordered perovskite Ba3-xSrxMnNb2O9 (x = 1 and 3) have been investigated using X-ray diffraction, magnetization, dielectric/magnetodielectric and neutron diffraction measurements. The parent compound Ba3MnNb2O9 having a large spin (S=5/2) is known to exhibit type-II multiferroic properties with quasi 2D triangular lattice antiferromagnetic ground state. A sli… ▽ More Effects of Sr substitution at A-site in ordered perovskite Ba3-xSrxMnNb2O9 (x = 1 and 3) have been investigated using X-ray diffraction, magnetization, dielectric/magnetodielectric and neutron diffraction measurements. The parent compound Ba3MnNb2O9 having a large spin (S=5/2) is known to exhibit type-II multiferroic properties with quasi 2D triangular lattice antiferromagnetic ground state. A slight perturbation in exchange interaction due to substitution of smaller size isovalent ion at the A-site in Ba3-xSrxMnNb2O9 (x = 1 and 3) has been found to alter the ground states drastically and hence the multiferroicity. The crucial role of various fluctuations (quantum and/or thermal), weak lattice distortion induced by Sr-substitution and slight imbalance between different fluctuations in determining the ground states and the multiferroicity is discussed and compared with the results of smaller spin compounds (S = 1/2 or 1). △ Less

Submitted 13 April, 2020; originally announced April 2020.

Comments: 18 pages, 6 figures

Incommensurate charge and spin density wave order in electron doped SrMn1-xWxO3 (x= 0.08 to 0.1875)

Authors: Poonam Yadav, Shivani Sharma, Aga Shahee, Ivan da Silva, Vaclav Petricek, N P Lalla

Abstract: Incommensurate (IC) charge-order (CO) and spin density wave (SDW) order in electron doped SrMn1-xWxO3-δ (x= 0.08 to 0.1875) have been studied using neutron diffraction.The study highlights the drastic effect of electron doping on the emergence of magnetic ground states which were not revealed in manganites before. With increasing (x) the crystal structure changes from simple tetragonal (P4/mmm) to… ▽ More Incommensurate (IC) charge-order (CO) and spin density wave (SDW) order in electron doped SrMn1-xWxO3-δ (x= 0.08 to 0.1875) have been studied using neutron diffraction.The study highlights the drastic effect of electron doping on the emergence of magnetic ground states which were not revealed in manganites before. With increasing (x) the crystal structure changes from simple tetragonal (P4/mmm) to an IC-CO modulated structure with super space-group P2/m(α\b{eta}0)00 having ab-planer ferro order of 3dx2-y2 orbitals in a compressed tetragonal (c<a) lattice. The IC-CO order is found to be intimately related with the 3dx2-y2 orbital order.The occurrence of IC-CO has been attributed to the mixed character (itinerant/localized) of eg-electrons undergoing Fermi-surface nesting of 3dx2-y2 band causing electronic instability, which opens a gap through a charge density wave (CDW) mechanism. This feature appears to share proximity with the high-Tc cuprates. At lower temperatures, the CDW phase undergoes SDW transition, which changes continuously with x and finally disappear at higher x due to the introduction of large frustration into the system. For 0.08 < x < 0.10 a C-type antiferromagnetic (AFM) order with propagation vector k = (1/2, 1/2, 0) appears under ferro-ordering of 3dz2 orbitals, whereas for x > 0.1, a different C-type AFM order with propagation vector k = (1/2,0,1/2), coexists with an incommensurate SDW order with k = (0.12, 0.38, 1/2).For compositions with 0.1625 < x < 0.175, while the structural features of CDW and orbital-order remain qualitatively the same, the magnetic interaction gets modified and results another SDW phase with single incommensurate propagation vector k = (0.07, 0.43, 1/2). A detail magnetic and structural phase-diagram, as a function of W substitution for SrMn1-xWxO3 (0.08 < x < 0.4) is presented. △ Less

Submitted 3 July, 2019; originally announced July 2019.

Effect of time and thermo-mechanical couplings on polymers

Authors: Pankaj Yadav, Andre Chrysochoos, Olivier Arnould, Sandrine Bardet

Abstract: Analysis of the thermo-mechanical behaviour of polymers has been and still is the subject of many rheological studies both experimentally and theoretically. For small deformations, the modelling framework retained by rheologists is often of linear visco-elasticity, which led to the definition of complex modules and used to identify the glass transition temperature as the so called rule of time-tem… ▽ More Analysis of the thermo-mechanical behaviour of polymers has been and still is the subject of many rheological studies both experimentally and theoretically. For small deformations, the modelling framework retained by rheologists is often of linear visco-elasticity, which led to the definition of complex modules and used to identify the glass transition temperature as the so called rule of time-temperature superposition. In this context, the effects of time are almost unanimously associated with viscous effects. It has also been observed that the dissipative effects associated with viscous effects are often very small compared to the coupling of sources indicating a high sensitivity of polymeric materials to temperature variations. This work is mainly focused on establishing the exact role of coupling effects, which also induce the effect of time. Using traditional experimental methods of visco-analysis (DMTA) and via an energy analysis of the behaviour, the goal of the thesis is to try to restate the time-temperature equivalence rule under the Thermodynamics of Irreversible Processes, taking into account the dissipative effects and coupling induced process deformation. △ Less

Submitted 4 April, 2019; originally announced April 2019.

Comments: Aussois 2018 - Colloque National M{é}camat '' Mat{é}riaux Num{é}riques : Microstructures et comportements thermom{é}caniques'', Jan 2018, Aussois, France. https://aussois2018.sciencesconf.org/

Evidence of a cluster spin-glass state in the B-site disordered perovskite SrTi0.5Mn0.5O3

Authors: Shivani Sharma, Poonam Yadav, Tusita Sau, Premakumar Yanda, Peter J. Baker, Ivan da Silva, A. Sundaresan, N. P. Lalla

Abstract: SrTi0.5Mn0.5O3 (STMO) is a chemically disordered perovskite having random distribution of Ti and Mn over 1b site. Striking discrepancies about the structural and magnetic properties of STMO demands detailed analysis which is addressed. To explore the magnetic ground state of STMO, static and dynamic magnetic properties were studied over a broad temperature range (2-300 K). The dc, ac magnetization… ▽ More SrTi0.5Mn0.5O3 (STMO) is a chemically disordered perovskite having random distribution of Ti and Mn over 1b site. Striking discrepancies about the structural and magnetic properties of STMO demands detailed analysis which is addressed. To explore the magnetic ground state of STMO, static and dynamic magnetic properties were studied over a broad temperature range (2-300 K). The dc, ac magnetization show a cusp like peak at Tf ~ 14 K, which exhibits field and frequency dependence. The thermoremanent magnetization is characterized by using stretched exponential function and characteristic time suggests the existence of spin clusters. Also the other features observed in magnetic memory effect, muon spin resonance/rotation and neutron powder diffraction confirm the existence of cluster spin glass state in STMO, rather than the long range ordered ground state. Intriguingly, the observed spin relaxation can be attributed to the dilute magnetism due to non-magnetic doping at Mn-site and competing antiferromagnetic and ferromagnetic interactions resulting from the site disorder. △ Less

Submitted 24 February, 2019; originally announced February 2019.

Comments: 17 pages, 7 figures

MuSR and neutron diffraction studies on the tuning of spin-glass phase in partially ordered double perovskite SrMn$_{1-x}$W$_x$O$_3$

Authors: Poonam Yadav, Shivani Sharma, Peter J. Baker, Pabitra K. Biswas, Ivan da Silva, Niranjan P. Lalla

Abstract: Tunability of the partially ordered double perovskite (PODP) and coexisting spin-glass phase in SrMn1-xWxO3 (x=0.20 to 0.40) have been studied using neutron powder diffraction (NPD), muon spin relaxation (MuSR), and magnetic susceptibility (X) measurements. Structural studies reveal that SrMn1-xWxO3 undergoes a quasi-continuous transformation from simple perovskite (Pm-3m) to PODP (P21/n) phase as… ▽ More Tunability of the partially ordered double perovskite (PODP) and coexisting spin-glass phase in SrMn1-xWxO3 (x=0.20 to 0.40) have been studied using neutron powder diffraction (NPD), muon spin relaxation (MuSR), and magnetic susceptibility (X) measurements. Structural studies reveal that SrMn1-xWxO3 undergoes a quasi-continuous transformation from simple perovskite (Pm-3m) to PODP (P21/n) phase as x increases. Xdc(T) and Xac(T) measurements show a sharp cusp-like peak at a spin glass transition, Tg. The muon relaxation rate (λ) peaks at Tg following a critical growth, given by λ=λ(0).t-w [t=(T-Tg)/Tg]. However, no long-range magnetic order is observed in NPD below Tg. These measurements confirm a tunable spin-glass freezing in SrMn1-xWxO3 with Tg monotonously decreasing with W content, which we attribute to tuning the relative concentration of the coexisting Mn-O-Mn and Mn-O-W-O-Mn anti-ferromagnetic super-exchange pathways altering the geometric frustration. △ Less

Submitted 16 October, 2018; originally announced October 2018.

Growth evolution of self-affine thermally evaporated KBr thin films: A fractal assessment

Authors: R. Rai, R. P. Yadav, Triloki, Nabeel Jammal, A. K. Singh, B. K. Singh

Abstract: In this article, fractal concepts were used to explore the thermally evaporated potassium bromide thin films of different thicknesses 200, 300, and 500 nm respectively; grown on aluminium substrates at room temperature. The self-affine or self similar nature of growing surfaces was investigated by autocorrelation function and obtained results are compared with the morphological envelope method. Th… ▽ More In this article, fractal concepts were used to explore the thermally evaporated potassium bromide thin films of different thicknesses 200, 300, and 500 nm respectively; grown on aluminium substrates at room temperature. The self-affine or self similar nature of growing surfaces was investigated by autocorrelation function and obtained results are compared with the morphological envelope method. Theoretical estimations revealed that the global surface parameters such as, interface width and lateral correlation length are monotonically decreased with increasing film thickness. Also, from height profile and A-F plots, it has been perceived that irregularity/ complexity of growing layers was significantly influenced by thickness. On the other hand, the fractal dimension and local roughness exponent, estimated by height-height correlation function, do not suggest such dependency. △ Less

Submitted 16 June, 2018; originally announced June 2018.