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Pressure-induced decomposition of Bi14WO24
Authors:
E. Karaca,
D. Santamaria-Perez,
A. Otero-de-la-Roza,
R. Oliva,
K. S. Rao,
S. N. Achary,
C. Popescu,
D. Errandonea
Abstract:
We present a study of the high-pressure behaviour Bi14WO24, a high oxide ion conductor member of the Bi2O3-WO3 binary system. The tetragonal polymorph of Bi14WO24 was studied under high-pressure conditions using synchrotron powder X-ray diffraction. It was found that in contrast to isostructural Bi14CrO24 and Bi14MoO24 which experience a phase transition around 5 GPa, in our study Bi14WO24 undergo…
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We present a study of the high-pressure behaviour Bi14WO24, a high oxide ion conductor member of the Bi2O3-WO3 binary system. The tetragonal polymorph of Bi14WO24 was studied under high-pressure conditions using synchrotron powder X-ray diffraction. It was found that in contrast to isostructural Bi14CrO24 and Bi14MoO24 which experience a phase transition around 5 GPa, in our study Bi14WO24 undergoes an irreversible chemical decomposition into Bi2O3 and WO3 at 2.85(5) GPa. The pressure dependence of the unit-cell parameters of Bi14WO24 was also determined, and hence the linear compressibility along different axes and room-temperature pressure-volume equation of state were derived. Bulk modulus of tetragonal Bi14WO24 was found to be 49.8(2.6) GPa, and the linear compressibility of the two crystallographic axes, \k{appa}a and \k{appa}c were 6.94(2) 10-3 GPa-1 and = 3.73(1) 10-3 GPa-1, respectively. The pressure induced decomposition can be attributed to the favourable increasing density of the system to accommodate the pressure induced stress.
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Submitted 7 August, 2025;
originally announced August 2025.
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Anomalous Electrical Transport in the Kagome Magnet YbFe$_6$Ge$_6$
Authors:
Weiliang Yao,
Supeng Liu,
Hodaka Kikuchi,
Hajime Ishikawa,
Øystein S. Fjellvåg,
David W. Tam,
Feng Ye,
Douglas L. Abernathy,
George D. A. Wood,
Devashibhai Adroja,
Chun-Ming Wu,
Chien-Lung Huang,
Bin Gao,
Yaofeng Xie,
Yuxiang Gao,
Karthik Rao,
Emilia Morosan,
Koichi Kindo,
Takatsugu Masuda,
Kenichiro Hashimoto,
Takasada Shibauchi,
Pengcheng Dai
Abstract:
Two-dimensional (2D) kagome metals offer a unique platform for exploring electron correlation phenomena derived from quantum many-body effects. Here, we report a combined study of electrical magnetotransport and neutron scattering on YbFe$_6$Ge$_6$, where the Fe moments in the 2D kagome layers exhibit an $A$-type collinear antiferromagnetic order below $T_{\rm{N}} \approx 500$ K. Interactions betw…
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Two-dimensional (2D) kagome metals offer a unique platform for exploring electron correlation phenomena derived from quantum many-body effects. Here, we report a combined study of electrical magnetotransport and neutron scattering on YbFe$_6$Ge$_6$, where the Fe moments in the 2D kagome layers exhibit an $A$-type collinear antiferromagnetic order below $T_{\rm{N}} \approx 500$ K. Interactions between the Fe ions in the layers and the localized Yb magnetic ions in between reorient the $c$-axis aligned Fe moments to the kagome plane below $T_{\rm{SR}} \approx 63$ K. Our magnetotransport measurements show an intriguing anomalous Hall effect (AHE) that emerges in the spin-reorientated collinear state, accompanied by the closing of the spin anisotropy gap as revealed from inelastic neutron scattering. The gapless spin excitations and the Yb-Fe interaction are able to support a dynamic scalar spin chirality, which explains the observed AHE. Therefore, our study demonstrates spin fluctuations may provide an additional scattering channel for the conduction electrons and give rise to AHE even in a collinear antiferromagnet.
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Submitted 16 April, 2025;
originally announced April 2025.
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Structural and electronic properties of bulk Li$_{2}$O$_{2}$: first-principles simulations based on numerical atomic orbitals
Authors:
Paul M. Masanja,
Toraya Fernández-Ruiz,
Esther J. Tarimo,
Nayara Carral-Sainz,
P. V. Kanaka Rao,
Vijay Singh,
Bernard Mwankemwa,
Juan María García-Lastra,
Pablo García-Fernández,
Javier Junquera
Abstract:
The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge product in non-aqueous lithium-air systems, where its structural and electronic properties significantly influence battery performance. In this work, we investi…
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The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge product in non-aqueous lithium-air systems, where its structural and electronic properties significantly influence battery performance. In this work, we investigate the atomic structure, electronic band structure, and Wannier functions of bulk Li$_{2}$O$_{2}$ using density functional theory. The performance of different basis sets of numerical atomic orbitals are compared with respect to a converged plane-wave basis results. We analyze the material's ionic characteristics, the formation of molecular orbitals in oxygen dimers, and the band gap discrepancies between various computational approaches. Furthermore, we develop a localized Wannier basis to model electron-vibration interactions and explore their implications for polaron formation. Our findings provide a chemically intuitive framework for understanding electron-lattice coupling and offer a basis for constructing reduced models that accurately describe the dynamics of polarons in Li$_{2}$O$_{2}$. These insights contribute to the broader goal of improving energy storage technologies and advancing the field of materials design.
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Submitted 20 December, 2024;
originally announced December 2024.
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Experimental signatures of quantum and topological states in frustrated magnetism
Authors:
J. Khatua,
B. Sana,
A. Zorko,
M. Gomilšek,
K. Sethupathi M. S. Ramachandra Rao,
M. Baenitz,
B. Schmidt,
P. Khuntia
Abstract:
Frustration in magnetic materials arising from competing exchange interactions can prevent the system from adopting long-range magnetic order and can instead lead to a diverse range of novel quantum and topological states with exotic quasiparticle excitations. Here, we review prominent examples of such emergent phenomena, including magnetically-disordered and extensively degenerate spin ices, whic…
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Frustration in magnetic materials arising from competing exchange interactions can prevent the system from adopting long-range magnetic order and can instead lead to a diverse range of novel quantum and topological states with exotic quasiparticle excitations. Here, we review prominent examples of such emergent phenomena, including magnetically-disordered and extensively degenerate spin ices, which feature emergent magnetic monopole excitations, highly-entangled quantum spin liquids with fractional spinon excitations, topological order and emergent gauge fields, as well as complex particle-like topological spin textures known as skyrmions. We provide an overview of recent advances in the search for magnetically-disordered candidate materials on the three-dimensional pyrochlore lattice and two-dimensional triangular, kagome and honeycomb lattices, the latter with bond-dependent Kitaev interactions, and on lattices supporting topological magnetism. We highlight experimental signatures of these often elusive phenomena and single out the most suitable experimental techniques that can be used to detect them. Our review also aims at providing a comprehensive guide for designing and investigating novel frustrated magnetic materials, with the potential of addressing some important open questions in contemporary condensed matter physics.
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Submitted 15 November, 2023; v1 submitted 23 October, 2023;
originally announced October 2023.
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Insights into bubble droplet interactions in evaporating polymeric droplets
Authors:
Gannena K S Raghuram,
Durbar Roy,
D Chaitanya Kumar Rao,
Aloke Kumar,
Saptarshi Basu
Abstract:
Polymer droplets subjected to a heated environment have significance in several fields ranging from spray drying and powder formation to surface coating. In the present work, we investigate the evaporation of a high viscoelastic modulus aqueous polymeric droplet in an acoustically levitated environment. Depending on the laser irradiation intensity, we observe nucleation of a bubble in the dilute r…
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Polymer droplets subjected to a heated environment have significance in several fields ranging from spray drying and powder formation to surface coating. In the present work, we investigate the evaporation of a high viscoelastic modulus aqueous polymeric droplet in an acoustically levitated environment. Depending on the laser irradiation intensity, we observe nucleation of a bubble in the dilute regime of polymer concentration, contrary to the previously observed bubble nucleation in a semi-dilute entangled regime for low viscoelastic modulus polymer droplets. After the bubble nucleation, a quasi steady bubble growth occurs depending on the laser irradiation intensity and concentrations. Our scaling analysis reveals that bubble growth follows Plesset-Zwick criteria independent of the viscoelastic properties of the polymer solution. Further, we establish that the onset of bubble growth has an inverse nonlinear dependence on the laser irradiation intensity. At high concentrations and laser irradiation intensities, we report the expansion and collapse of polymer membrane without rupture, indicating the formation of an interfacial skin with significant strength. The droplet oscillations are primarily driven by the presence of multiple bubbles and, to some extent, by the rotational motion of the droplet. Finally, depending on the nature of bubble growth, different types of precipitate form contrary to the different modes of atomization observed in low viscoelastic modulus polymer droplets.
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Submitted 27 September, 2023;
originally announced September 2023.
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Carrier mobilities of Janus transition metal dichalcogenides monolayers studied by Born effective charge and first-principles calculation
Authors:
Jingxin Hu,
Kui Rao,
Jing Luo,
Lianjie Hu,
Ziran Liu
Abstract:
Two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) are a new class of materials with unique physical properties. However, the carrier mobility of most Janus TMDs calculated by deformation potential theory (DPT) is not reliable due to the unconsidered part of lattice scattering. In this work, we propose a new method of Born effective charge (BEC) to calculate the carrier mobility of…
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Two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) are a new class of materials with unique physical properties. However, the carrier mobility of most Janus TMDs calculated by deformation potential theory (DPT) is not reliable due to the unconsidered part of lattice scattering. In this work, we propose a new method of Born effective charge (BEC) to calculate the carrier mobility of Janus TMDs by including the important factors that neglected in the DPT. The BEC could be used in the calculation of both pure and defective Janus TMDs by employing density functional perturbation theory. We have figured out the relationship between the carrier mobility and the value of BEC, which is the lower the absolute BEC, the higher the electron or hole mobility. Using the new method, we have calculated the carrier mobility of commonly studied Janus TMDs with and without defect. The method may shed light on the high-throughout calculation of selecting high carrier mobility 2D materials.
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Submitted 4 March, 2022;
originally announced March 2022.
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First-principles study on the solute-induced low diffusion and self-trapping of helium in fcc iron
Authors:
Kui Rao,
Jingxin Hu,
Gang Ouyang,
Zi-Ran Liu,
Xinfu He,
Wen Yang
Abstract:
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron have been investigated using first-principles calculations based on density functional theory (DFT). For the interactions of solutes and He, we found that Ti, P…
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The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron have been investigated using first-principles calculations based on density functional theory (DFT). For the interactions of solutes and He, we found that Ti, P, Si, and C attracts He is more potent than Ni and Cr in fcc iron. We have determined the most stable configuration for the He-He pair, which is the Hesub-Hetetra pair with a binding energy of 1.60 eV. In considering the effect of solutes on the stability of the He-He pair, we have proposed a unique definition of binding energy. By applying the definition, we suggest that Ti and P could weaken He self-trapping, and Cr and C are beneficial for He self-trapping, while Ni is similar to the matrix Fe itself. For the diffusion of He, which is the necessary process of forming the He bubble, we determined that the most stable interstitial He is in a tetrahedral site and could migrate with the energy barrier of 0.16 eV in pure fcc iron. We further found that Ti and Si can increase the barrier to 0.18 and 0.20 eV; on the contrary, Cr and P decrease the barrier to 0.10 and 0.06 eV, respectively. Summarizing the calculations, we conclude that Ti decreases while Cr increases the diffusion and self-trapping of He in fcc iron.
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Submitted 7 January, 2022;
originally announced January 2022.
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Void Engineering in Epitaxially Regrown GaAs-Based Photonic Crystal Surface Emitting Lasers by Grating Profile Design
Authors:
Adam F. McKenzie,
Ben C. King,
Katherine J. Rae,
Stephen Thoms,
Neil D. Gerrard,
Jonathan Orchard,
Kenishi Nishi,
Keizo Takemasa,
Mitsuru Sugawara,
Richard J. E. Taylor,
David T. D. Childs,
Donald A. McLaren,
Richard A. Hogg
Abstract:
We report the engineering of air-voids embedded in GaAs-based photonic crystal surface emitting lasers realised by metalorganic vapour-phase epitaxy regrowth. Two distinct void geometries are obtained by modifying the photonic crystal grating profile within the reactor prior to regrowth. The mechanism of void formation is inferred from scanning transmission electron microscopy analysis, with the e…
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We report the engineering of air-voids embedded in GaAs-based photonic crystal surface emitting lasers realised by metalorganic vapour-phase epitaxy regrowth. Two distinct void geometries are obtained by modifying the photonic crystal grating profile within the reactor prior to regrowth. The mechanism of void formation is inferred from scanning transmission electron microscopy analysis, with the evolution of the growth front illustrated though the use of an AlAs/GaAs superlattice structure. Competition between rapid lateral growth of the (100) surface and slow diffusion across higher index planes is exploited in order to increase void volume, leading to an order of magnitude reduction in threshold current and an increase in output power through an increase in the associated grating coupling strength.
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Submitted 9 November, 2020;
originally announced November 2020.
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Simulation of 2D ballistic deposition of porous nanostructured thin-films
Authors:
S. Bukkuru,
H. Hemani,
S. M. Haque,
J. Alphonsa,
K. Divakar Rao,
M. Warrier
Abstract:
A "two-dimensional ballistic deposition" (2D-BD) code has been developed to study the geometric effects in ballistic deposition of thin-film growth. Circular discs are used as depositing specie to understand the shadowing effects during the evolution of a thin-film. We carried out the 2D-BD simulations for the angles of deposition $20^0$-$80^0$ in steps of $10^0$. Standard deviations $1^0$, $2^0$,…
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A "two-dimensional ballistic deposition" (2D-BD) code has been developed to study the geometric effects in ballistic deposition of thin-film growth. Circular discs are used as depositing specie to understand the shadowing effects during the evolution of a thin-film. We carried out the 2D-BD simulations for the angles of deposition $20^0$-$80^0$ in steps of $10^0$. Standard deviations $1^0$, $2^0$, $4^0$, $6^0$ and $10^0$ are used for each angle of deposition with disc size of $1.5 \overset{\circ}{A}$ to understand its effect on the microstructure of the thin-films. Angle of growth, porosity and surface roughness properties have been studied for the afore-mentioned angles of deposition and their standard deviations. Ballistic deposition simulations with the discs of different sizes have been carried out to understand the effect of size in ballistic deposition. The results from this code are compared with the available theoretical and experimental results. The code is used to simulate a collimated glancing angle deposition (C-GLAD) experiment. We obtain a good qualitative match for various features of the deposits.
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Submitted 21 October, 2021; v1 submitted 20 November, 2020;
originally announced November 2020.
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Potassium L-ascorbate monohydrate: a new metal-organic nonlinear optical crystal
Authors:
Dhanpal Bairwa,
K Raghavendra Rao,
Diptikanta Swain,
T. N. Guru Row,
H. L. Bhat,
Suja Elizabeth
Abstract:
Large size single crystals of potassium L-ascorbate monohydrate (KLAM), (KC6H7O6.H2O) are grown using solution growth technique by lowering the temperature at the rate of 0.24 °C/h, where water was used as solvent. The structure of KLAM was solved by single crystal XRD. KLAM crystallizes in non-centrosymmetric, monoclinic, P21 space group with lattice parameters a = 7.030(5) Å, b = 8.811(5) Å, c =…
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Large size single crystals of potassium L-ascorbate monohydrate (KLAM), (KC6H7O6.H2O) are grown using solution growth technique by lowering the temperature at the rate of 0.24 °C/h, where water was used as solvent. The structure of KLAM was solved by single crystal XRD. KLAM crystallizes in non-centrosymmetric, monoclinic, P21 space group with lattice parameters a = 7.030(5) Å, b = 8.811(5) Å, c = 7.638(5) Å and \b{eta} = 114.891(5)°. The crystal grows with bulky morphology in all three directions having (100), (-100), (-110), (0-1-1), (0-11), (001) and (00-1) prominent faces. TGA and DSC measurements show that KLAM is stable up to 80 °C. The crystal shows good optical transparency with a lower cut off as low as 297 nm. Second harmonic conversion efficiency measured on powder sample is 3.5 times that of potassium dihydrogen phosphate (KDP). Phase matching (PM) is observed on a plate of the KLAM. Noncollinear phase matching rings are also observed near the PM directions which help to identify the locus of PM directions. Presence of noncollinear SHG rings up to third order suggests large birefringence and nonlinear optical coefficients. Laser damage threshold value of the crystal is found to be 3.07 GW/cm2, at 1064 nm in 100 direction.
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Submitted 28 July, 2019;
originally announced July 2019.
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Optimal photon energies for initialization of hybrid spin quantum registers of NV centers in diamond
Authors:
K. Rama Koteswara Rao,
Yihua Wang,
Zingfu Zhang,
Dieter Suter
Abstract:
Initializing quantum registers with high fidelity is a fundamental precondition for many applications like quantum information processing and sensing. The electronic and nuclear spins of a Nitrogen-Vacancy (NV) center in diamond form an interesting hybrid quantum register that can be initialized by a combination of laser, microwave, and radio-frequency pulses. However, the laser illumination, whic…
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Initializing quantum registers with high fidelity is a fundamental precondition for many applications like quantum information processing and sensing. The electronic and nuclear spins of a Nitrogen-Vacancy (NV) center in diamond form an interesting hybrid quantum register that can be initialized by a combination of laser, microwave, and radio-frequency pulses. However, the laser illumination, which is necessary for achieving electron spin polarization, also has the unwanted side-effect of depolarizing the nuclear spin. Here, we study how the depolarization dynamics of the $^{14}$N nuclear spin depends on the laser wavelength. We show experimentally that excitation with an orange laser (594 nm) causes significantly less nuclear spin depolarization compared to the green laser (532 nm) typically used for excitation and hence leads to higher nuclear spin polarization. This could be because orange light excitation inhibits ionization of NV$^{0}$ into NV$^{-}$ and therefore suppresses one source of noise acting on the nuclear spin.
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Submitted 3 April, 2020; v1 submitted 27 February, 2019;
originally announced February 2019.
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Competing Ferromagnetic and Anti-Ferromagnetic interactions in Iron Nitride $ζ$-Fe$_2$N
Authors:
K. Sandeep Rao,
H. G. Salunke
Abstract:
The paper discusses the magnetic state of zeta phase of iron nitride viz. $ζ$-Fe$_2$N on the basis of spin polarized first principles electronic structure calculations together with a review of already published data. Results of our first principles study suggest that the ground state of $ζ$-Fe$_2$N is ferromagnetic (FM) with a magnetic moment of 1.528 $μ_\text{B}$ on the Fe site. The FM ground st…
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The paper discusses the magnetic state of zeta phase of iron nitride viz. $ζ$-Fe$_2$N on the basis of spin polarized first principles electronic structure calculations together with a review of already published data. Results of our first principles study suggest that the ground state of $ζ$-Fe$_2$N is ferromagnetic (FM) with a magnetic moment of 1.528 $μ_\text{B}$ on the Fe site. The FM ground state is lower than the anti-ferromagnetic (AFM) state by 8.44 meV and non-magnetic(NM) state by 191 meV per formula unit. These results are important in view of reports which claim that $ζ$-Fe$_2$N undergoes an AFM transition below 10K and others which do not observe any magnetic transition up to 4.2K. We argue that the experimental results of AFM transition below 10K are inconclusive and we propose the presence of competing FM and AFM superexchange interactions between Fe sites mediated by nitrogen atoms, which are consistent with Goodenough-Kanamori-Anderson rules. We find that the anti-ferromagnetically coupled Fe sites are outnumbered by ferromagnetically coupled Fe sites leading to a stable FM ground state. A Stoner analysis of the results also supports our claim of a FM ground state.
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Submitted 19 June, 2017;
originally announced June 2017.
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Study of ZrO2 Thin Films Deposited at Glancing Angle by Magnetron Sputtering under Varying Substrate Rotation
Authors:
R. B. Tokas,
S. Jena,
J. S. Mishal,
K. Divakar Rao,
S. R. Polaki,
C. Pratap,
D. V. Udupa,
S. Thakur,
Sanjiv Kumar,
N. K. Sahoo
Abstract:
In the present work, a set of ZrO2 thin films have been deposited at 82 degree angle of deposition at several substrate rotation speeds and at 0 degree. The effect of substrate rotation on optical, structural, morphological properties and residual stress has been studies thoroughly. Refractive index estimated from ellipsometric measurement and suitable modeling depicts an interesting decreasing be…
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In the present work, a set of ZrO2 thin films have been deposited at 82 degree angle of deposition at several substrate rotation speeds and at 0 degree. The effect of substrate rotation on optical, structural, morphological properties and residual stress has been studies thoroughly. Refractive index estimated from ellipsometric measurement and suitable modeling depicts an interesting decreasing behavior with substrate rotation and has been explained in the light of varying columnar structure with substrate rotation. Refractive index of GLAD ZrO2 films varies between and 1.901 to 2.011. Normally deposited film exhibits refractive index value of 2.178 which is substantially greater than that of GLAD films. Lowering in refractive index of glancing angle deposited films is the attribute of dominant atomic shadowing at glancing angles. Further, correlation length which is the representative of surface grain size was obtained from suitable modeling of atomic force microscopy data and it exhibits a decreasing trend with substrate rotation. The trend has also been attributed to the varying columnar microstructure with substrate rotation. All the glancing angle deposited ZrO2 films possess root mean square roughness between 4.6 and 5.1 nm whereas normally deposited film depicts 1.0 nm rms roughness. Dominant atomic shadowing is responsible for high roughness of GLAD films. Both glancing angle and normally deposited films exhibit preferential growth of monoclinic phase oriented in different directions. GLAD films also depict a tetragonal peak which has been attributed to the fine nano-crystallite size (~13 nm). Residual stress depicts a great switching from large compressive to small tensile as the deposition angle switches from normal to glancing angle
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Submitted 8 December, 2016;
originally announced December 2016.
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Nonlinear Dynamics of a two-level system of a single spin driven beyond the rotating-wave approximation
Authors:
K. Rama Koteswara Rao,
Dieter Suter
Abstract:
Quantum systems driven by strong oscillating fields are the source of many interesting physical phenomena. In this work, we experimentally study the dynamics of a two-level system of a single spin driven in the strong-driving regime where the rotating-wave approximation is not valid. This two-level system is a subsystem of a single Nitrogen-Vacancy center coupled to a first-shell $^{13}$C nuclear…
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Quantum systems driven by strong oscillating fields are the source of many interesting physical phenomena. In this work, we experimentally study the dynamics of a two-level system of a single spin driven in the strong-driving regime where the rotating-wave approximation is not valid. This two-level system is a subsystem of a single Nitrogen-Vacancy center coupled to a first-shell $^{13}$C nuclear spin in diamond at a level anti-crossing point that occurs in the $m_{s}=\pm1$ manifold when the energy level splitting between the $m_{s}$ = $+1$ and $-1$ spin states due to the static magnetic field is $\approx$ 127 MHz, which is roughly equal to the spectral splitting due to the $^{13}$C hyperfine interaction. The transition frequency of this electron spin two-level system in a static magnetic field of 28.9 G is 1.7 MHz and it can be driven only by the $z$-component of the RF field. Electron spin Rabi frequencies in this system can reach tens of MHz even for moderate RF powers. The simple sinusoidal Rabi oscillations that occur when the amplitude of the driving field is much smaller than the transition frequency become complex when the driving field strength is comparable or greater than the energy level splitting. We observe that the system oscillates faster than the amplitude of the driving field and the response of the system shows multiple frequencies.
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Submitted 11 May, 2017; v1 submitted 14 October, 2016;
originally announced October 2016.
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Characterization of hyperfine interaction between an NV electron spin and a first-shell 13C nuclear spin in diamond
Authors:
K. Rama Koteswara Rao,
Dieter Suter
Abstract:
The Nitrogen-Vacancy (NV) center in diamond has attractive properties for a number of quantum technologies that rely on the spin angular momentum of the electron and the nuclei adjacent to the center. The nucleus with the strongest interaction is the $^{13}$C nuclear spin of the first shell. Using this degree of freedom effectively hinges on precise data on the hyperfine interaction between the el…
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The Nitrogen-Vacancy (NV) center in diamond has attractive properties for a number of quantum technologies that rely on the spin angular momentum of the electron and the nuclei adjacent to the center. The nucleus with the strongest interaction is the $^{13}$C nuclear spin of the first shell. Using this degree of freedom effectively hinges on precise data on the hyperfine interaction between the electronic and the nuclear spin. Here, we present detailed experimental data on this interaction, together with an analysis that yields all parameters of the hyperfine tensor, as well as its orientation with respect to the atomic structure of the center.
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Submitted 30 March, 2016;
originally announced March 2016.
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Electrical and Magnetic behaviour of PrFeAsO0.8F0.2 superconductor
Authors:
R S Meena,
Anand Pal,
K V R Rao,
Hari Kishan,
V. P. S. Awana
Abstract:
The superconducting and ground state samples of PrFeAsO0.8F0.2 and PrFeAsO have been synthesised via easy and versatile single step solid state reaction route. X-ray & Reitveld refine parameters of the synthesised samples are in good agreement to the earlier reported value of the structure. The ground state of the pristine compound (PrFeAsO) exhibited a metallic like step in resistivity below 150K…
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The superconducting and ground state samples of PrFeAsO0.8F0.2 and PrFeAsO have been synthesised via easy and versatile single step solid state reaction route. X-ray & Reitveld refine parameters of the synthesised samples are in good agreement to the earlier reported value of the structure. The ground state of the pristine compound (PrFeAsO) exhibited a metallic like step in resistivity below 150K followed by another step at 12K. The former is associated with the spin density wave (SDW) like ordering of Fe spins and later to the anomalous magnetic ordering for Pr moments. Both the resistivity anomalies are absent in case of superconducting PrFeAsO0.8F0.2 sample. Detailed high field (up to 12Tesla) electrical and magnetization measurements are carried out for superconducting PrFeAsO0.8F0.2 sample. The PrFeAsO0.8F0.2 exhibited superconducting onset (Tconset) at around 47K with Tc(ρ =0) at 38K. Though the Tconset remains nearly invariant, the Tc(ρ =0) is decreased with applied field, and the same is around 23K under applied field of 12Tesla. The upper critical field (Hc2) is estimated from the Ginzburg Landau equation (GL) fitting, which is found to be ~ 182Tesla. Critical current density (Jc) being calculated from high field isothermal magnetization (MH) loops with the help of Beans critical state model, is found to be of the order of 103 A/cm2. Summarily, the superconductivity characterization of single step synthesised PrFeAsO0.8F0.2 superconductor is presented.
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Submitted 7 February, 2014; v1 submitted 16 August, 2013;
originally announced August 2013.
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Magneto-transport and magnetic susceptibility of SmFeAsO1-xFx (x = 0.0 and 0.20)
Authors:
R. S. Meena,
Anand Pal,
Shiva Kumar,
K. V. R Rao,
V. P. S. Awana
Abstract:
Bulk polycrystalline samples, SmFeAsO and the iso-structural superconducting SmFeAsO0.80F0.20 are explored through resistivity with temperature under magnetic field ρ(T, H), AC and DC magnetization (M-T), and Specific heat (Cp) measurements. The Resistivity measurement shows superconductivity for x = 0.20 sample with Tc(onset) ~ 51.7K. The upper critical field, [Hc2(0)] is estimated ~3770kOe by Gi…
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Bulk polycrystalline samples, SmFeAsO and the iso-structural superconducting SmFeAsO0.80F0.20 are explored through resistivity with temperature under magnetic field ρ(T, H), AC and DC magnetization (M-T), and Specific heat (Cp) measurements. The Resistivity measurement shows superconductivity for x = 0.20 sample with Tc(onset) ~ 51.7K. The upper critical field, [Hc2(0)] is estimated ~3770kOe by Ginzburg-Landau (GL) theory. Broadening of superconducting transition in magneto transport is studied through thermally activated flux flow in applied field up to 130 kOe. The flux flow activation energy (U/kB) is estimated ~1215K for 1kOe field. Magnetic measurements exhibited bulk superconductivity with lower critical field (Hc1) of ~1.2kOe at 2K. In normal state, the paramagnetic nature of compound confirms no trace of magnetic impurity which orders ferromagnetically. AC susceptibility measurements have been carried out for SmFeAsO0.80F0.20 sample at various amplitude and frequencies of applied AC drive field. The inter-granular critical current density (Jc) is estimated. Specific heat [Cp(T)] measurement showed an anomaly at around 140K due to the SDW ordering of Fe, followed by another peak at 5K corresponding to the antiferromagnetic (AFM) ordering of Sm+3 ions in SmFeAsO compound. Interestingly the change in entropy (marked by the Cp transition height) at 5K for Sm+3 AFM ordering is heavily reduced in case of superconducting SmFeAsO0.80F0.20 sample.
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Submitted 17 July, 2013; v1 submitted 3 September, 2012;
originally announced September 2012.
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Ferromagnetism in ZnO co-doped with Mn and N studied by soft x-ray magnetic circular dichroism
Authors:
T. Kataoka,
Y. Yamazaki,
V. R. Singh,
Y. Sakamoto,
A. Fujimori,
Y. Takeda,
T. Ohkochi,
S. -I. Fujimori,
T. Okane,
Y. Saitoh,
H. Yamagami,
A. Tanaka,
M. Kapilashrami,
L. Belova,
K. V. Rao
Abstract:
We have investigated the electronic structure of ZnO:Mn and ZnO:Mn,N thin films using x-ray magnetic circular dichroism (XMCD) and resonance-photoemission spectroscopy. From the Mn 2$p$$\rightarrow3d$ XMCD results, it is shown that, while XMCD signals only due to paramagnetic Mn$^{2+}$ ions were observed in ZnO:Mn, nonmagnetic, paramagnetic and ferromagnetic Mn$^{2+}$ ions coexist in ZnO:Mn,N. XMC…
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We have investigated the electronic structure of ZnO:Mn and ZnO:Mn,N thin films using x-ray magnetic circular dichroism (XMCD) and resonance-photoemission spectroscopy. From the Mn 2$p$$\rightarrow3d$ XMCD results, it is shown that, while XMCD signals only due to paramagnetic Mn$^{2+}$ ions were observed in ZnO:Mn, nonmagnetic, paramagnetic and ferromagnetic Mn$^{2+}$ ions coexist in ZnO:Mn,N. XMCD signals of ZnO:Mn,N revealed that the localized Mn$^{2+}$ ground state and Mn$^{2+}$ state hybridized with ligand hole coexisted, implying $p$-$d$ exchange coupling. In the valence-band spectra, spectral weight near the Fermi level was suppressed, suggesting that interaction between magnetic moments in ZnO:Mn,N has localized nature.
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Submitted 28 December, 2011;
originally announced January 2012.
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High Field (14Tesla) Magneto Transport of Sm/PrFeAsO
Authors:
R. S. Meena,
Shiva Kumar Singh,
Anand Pal,
Anuj Kumar,
R. Jha,
K. V. R. Rao,
Yi. Du,
X. L. Wang,
V. P. S Awana
Abstract:
We report high field magneto transport of Sm/PrFeAsO. Below spin density wave transition (TSDW), the magneto-resistance (MR) of Sm/PrFeAsO is positive and increasing with decreasing temperature. The MR of SmFeAsO, is found 16%, whereas the same is 21.5% in case of PrFeAsO, at 2.5 K under applied magnetic field of 14 Tesla (T). In case of SmFeAsO, the variation of isothermal MR with field below 20…
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We report high field magneto transport of Sm/PrFeAsO. Below spin density wave transition (TSDW), the magneto-resistance (MR) of Sm/PrFeAsO is positive and increasing with decreasing temperature. The MR of SmFeAsO, is found 16%, whereas the same is 21.5% in case of PrFeAsO, at 2.5 K under applied magnetic field of 14 Tesla (T). In case of SmFeAsO, the variation of isothermal MR with field below 20 K is nonlinear at lower magnetic fields (< 2 Tesla) and the same is linear at moderately higher magnetic fields (H \geq 3.5 T). On the other hand PrFeAsO shows almost linear MR at all temperatures below 20 K. The anomalous behavior of MR being exhibited in PrFeAsO is originated from Dirac cone states. The stronger interplay of Fe and Pr ordered moments is responsible for this distinct behavior. PrFeAsO also shows a hump in resistivity (R-T) with possible conduction band (FeAs) mediated ordering of Pr moments at around 12 K. However the same is absent in SmFeAsO even down to 2 K. Our results of high field magneto-transport of up to 14 Tesla brings about clear distinction between ground states of SmFeAsO and PrFeAsO.
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Submitted 15 March, 2012; v1 submitted 14 November, 2011;
originally announced November 2011.
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Quenching of fluorescence of aromatic molecules by graphene due to electron transfer
Authors:
H S S Ramakrishna Matte,
K S Subrahmanyam,
K Venkata Rao,
Subi J George,
C. N. R. Rao
Abstract:
Investigations on the fluorescence quenching of graphene have been carried out with two organic donor molecules, pyrene butanaoic acid succinimidyl ester (PyBS, I) and oligo(p-phenylenevinylene) methyl ester (OPV-ester, II). Absorption and photoluminescence spectra of I and II recorded in mixture with increasing the concentrations of graphene showed no change in the former, but remarkable quenchin…
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Investigations on the fluorescence quenching of graphene have been carried out with two organic donor molecules, pyrene butanaoic acid succinimidyl ester (PyBS, I) and oligo(p-phenylenevinylene) methyl ester (OPV-ester, II). Absorption and photoluminescence spectra of I and II recorded in mixture with increasing the concentrations of graphene showed no change in the former, but remarkable quenching of fluorescence. The property of graphene to quench fluorescence of these aromatic molecules is shown to be associated with photo-induced electron transfer, on the basis of fluorescence decay and time-resolved transient absorption spectroscopic measurements.
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Submitted 20 September, 2010;
originally announced September 2010.
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Physical property characterization of single step synthesized NdFeAsO0.80F0.20 bulk 50K superconductor
Authors:
V. P. S. Awana,
R. S. Meena,
Anand Pal,
Arpita Vajpayee,
K. V. R. Rao,
H. Kishan
Abstract:
We report an easy single step synthesis route of title compound NdFeAsO0.80F0.20 superconductor having bulk superconductivity below 50 K. The title compound is synthesized via solid-state reaction route by encapsulation in an evacuated (10-3 Torr) quartz tube. Rietveld analysis of powder X-ray diffraction data shows that compound crystallized in tetragonal structure with space group P4/nmm. R(T)H…
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We report an easy single step synthesis route of title compound NdFeAsO0.80F0.20 superconductor having bulk superconductivity below 50 K. The title compound is synthesized via solid-state reaction route by encapsulation in an evacuated (10-3 Torr) quartz tube. Rietveld analysis of powder X-ray diffraction data shows that compound crystallized in tetragonal structure with space group P4/nmm. R(T)H measurements showed superconductivity with Tc (R=0) at 48 K and a very high upper critical field (Hc2) of up to 345 Tesla. Magnetic measurements exhibited bulk superconductivity in terms of diamagnetic onset below 50 K. The lower critical field (Hc1) is around 1000 Oe at 5 K. In normal state i.e., above 60 K, the compound exhibited purely paramagnetic behavior and thus ruling out the presence of any ordered FeOx impurity in the matrix. In specific heat measurements a jump is observed in the vicinity of superconducting transition (Tc) along with an upturn at below T=4 K due to the AFM ordering of Nd+3 ions in the system. The Thermo-electric power (TEP) is negative down to Tc, thus indicating dominant carriers to be of n-type in NdFeAsO0.80F0.20 superconductor. The granularity of the bulk superconducting NdFeAsO0.8F0.2 sample is investigated and the intra and inter grain contributions have been individuated by looking at various amplitude and frequencies of the applied AC drive magnetic field.
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Submitted 20 January, 2012; v1 submitted 1 March, 2010;
originally announced March 2010.
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Hybridization between the conduction band and 3d orbitals in the oxide-based diluted magnetic semiconductor In$_{2-x}$V$_x$O$_3$
Authors:
M. Kobayashi,
Y. Ishida,
J. I. Hwang,
G. S. Song,
M. Takizawa,
A. Fujimori,
Y. Takeda,
T. Ohkochi,
T. Okane,
Y. Saitoh,
H. Yamagami,
Amita Gupta,
H. T. Cao,
K. V. Rao
Abstract:
The electronic structure of In$_{2-x}$V$_x$O$_3$ ($x=0.08$) has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The V $2p$ core-level PES and XAS spectra revealed trivalent electronic state of the V ion, consistent with the substitution of the V ion for the In site. The V 3d partial density of states obtained by the resonant PES technique showed…
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The electronic structure of In$_{2-x}$V$_x$O$_3$ ($x=0.08$) has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The V $2p$ core-level PES and XAS spectra revealed trivalent electronic state of the V ion, consistent with the substitution of the V ion for the In site. The V 3d partial density of states obtained by the resonant PES technique showed a sharp peak above the O $2p$ band. While the O $1s$ XAS spectrum of In$_{2-x}$V$_x$O$_3$ was similar to that of In$_2$O$_3$, there were differences in the In $3p$ and 3d XAS spectra between V-doped and pure In$_2$O$_3$. The observations give clear evidence for hybridization between the In conduction band and the V 3d orbitals in In$_{2-x}$V$_x$O$_3$.
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Submitted 28 January, 2008;
originally announced January 2008.
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The structural and magnetic properties of (In1-xFex)2O3 (0.0 <= x <= 0.25) system : prepared by gel combustion method
Authors:
O. D. Jayakumar,
I. K. Gopalakrishnan,
S. K. Kulshreshtha,
Amita Gupta,
K. V. Rao,
D. Louzguine,
Akihisa Inoue,
P. Glans,
Jinghua Guo,
Kousik Samanta,
M. K. Singh,
R. S. Katiyar
Abstract:
(In1-xFex)2O3 polycrystalline samples with x = (0.0, 0.05, 0.10, 0.15, 0.20 and 0.25) have been synthesized by a gel combustion method. Reitveld refinement analysis of X raydiffraction data indicated the formation of single phase cubic bixbyite structure without any parasitic phases. This observation is further confirmed by high resolution transmission electron microscopy (HRTEM) imaging, and in…
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(In1-xFex)2O3 polycrystalline samples with x = (0.0, 0.05, 0.10, 0.15, 0.20 and 0.25) have been synthesized by a gel combustion method. Reitveld refinement analysis of X raydiffraction data indicated the formation of single phase cubic bixbyite structure without any parasitic phases. This observation is further confirmed by high resolution transmission electron microscopy (HRTEM) imaging, and indexing of the selected-area electron diffraction (SAED) patterns, X-ray Absorption Spectroscopy (XAS) and Raman Spectroscopy. DC Magnetization studies as a function of temperature and field indicatethat they are ferromagnetic with Curie temperature (TC) well above room temperature.
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Submitted 21 June, 2007;
originally announced June 2007.
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Silo Music and Silo Quake: Granular Flow Induced Vibration
Authors:
Benson K. Muite,
Shandon F. Quinn,
K. Kesava Rao,
Sankaran Sundaresan
Abstract:
Acceleration and sound measurements during granular discharge from silos are used to show that silo music is a sound resonance produced by silo quake. The latter is produced by stick-slip friction between the wall and the granular material in tall narrow silos. For the discharge rates studied, the occurrence and frequency of flow pulsations are determined primarily by the surface properties of t…
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Acceleration and sound measurements during granular discharge from silos are used to show that silo music is a sound resonance produced by silo quake. The latter is produced by stick-slip friction between the wall and the granular material in tall narrow silos. For the discharge rates studied, the occurrence and frequency of flow pulsations are determined primarily by the surface properties of the granular material and the silo wall. The measurements show that the pulsating motion of the granular material drives the oscillatory motion of the silo and the occurrence of silo quake does not require a resonant interaction between the silo and the granular material.
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Submitted 4 October, 2003;
originally announced October 2003.
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Ferromagnetism in Cr-doped GaN: A First Principles Calculation
Authors:
G. P. Das,
B. K. Rao,
P. Jena
Abstract:
Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped clusters and crystals are obtained from density functional theory based molecular orbital theory and linearized muffin tin orbital tight binding supercell band structure method respectively. The calculated half metallic…
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Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped clusters and crystals are obtained from density functional theory based molecular orbital theory and linearized muffin tin orbital tight binding supercell band structure method respectively. The calculated half metallic behavior of Cr-doped GaN crystal combined with the observed room temperature Curie point make it an ideal candidate for spintronics applications.
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Submitted 13 August, 2002;
originally announced August 2002.
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Ferromagnetism in Mn-doped GaN: From Clusters to Crystals
Authors:
G. P. Das,
B. K. Rao,
P. Jena
Abstract:
The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB) for crystals. The calculations, based on density functional theory and generalized gradient approximation for exchange and correlation, reveal the coupling to b…
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The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB) for crystals. The calculations, based on density functional theory and generalized gradient approximation for exchange and correlation, reveal the coupling to be ferromagnetic with a magnetic moment ranging from 2.0 to 4.0 Bohr magnetons per Mn atom depending on its environment. Mn atoms also tend to cluster and bind more strongly to N atoms than to Ga atoms. The significant binding of Mn to GaN clusters further indicates that it may be possible to increase the Mn concentration in GaN by using a porous substrate that offers substantial interior surface sites.
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Submitted 13 August, 2002;
originally announced August 2002.
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A frictional Cosserat model for the slow shearing of granular materials
Authors:
L. S. Mohan,
K. Kesava Rao,
Prabhu R. Nott
Abstract:
A rigid-plastic Cosserat model for slow frictional flow of granular materials, proposed by us in an earlier paper, has been used to analyze plane and cylindrical Couette flow. In this model, the hydrodynamic fields of a classical continuum are supplemented by the couple stress and the intrinsic angular velocity fields. The balance of angular momentum, which is satisfied implicitly in a classical…
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A rigid-plastic Cosserat model for slow frictional flow of granular materials, proposed by us in an earlier paper, has been used to analyze plane and cylindrical Couette flow. In this model, the hydrodynamic fields of a classical continuum are supplemented by the couple stress and the intrinsic angular velocity fields. The balance of angular momentum, which is satisfied implicitly in a classical continuum, must be enforced in a Cosserat continuum. As a result, the stress tensor could be asymmetric, and the angular velocity of a material point may differ from half the local vorticity. An important consequence of treating the granular medium as a Cosserat continuum is that it incorporates a material length scale in the model, which is absent in frictional models based on a classical continuum. Further, the Cosserat model allows determination of the velocity fields uniquely in viscometric flows, in contrast to classical frictional models. Experiments on viscometric flows of dense, slowly deforming granular materials indicate that shear is confined to a narrow region, usually a few grain diameters thick, while the remaining material is largely undeformed. This feature is captured by the present model, and the velocity profile predicted for cylindrical Couette flow is in good agreement with reported data. When the walls of the Couette cell are smoother than the granular material, the model predicts that the shear layer thickness is independent of the Couette gap $H$ when the latter is large compared to the grain diameter $d_p$. When the walls are of the same roughness as the granular material, the model predicts that the shear layer thickness varies as $(H/d_p)^{1/3}$ in the limit $(H/d_p) \gg 1$, for plane shear under gravity and cylindrical Couette flow.
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Submitted 27 July, 2001;
originally announced July 2001.
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Thermal Fluctuations of Induced Fermion Number
Authors:
Gerald V. Dunne,
Kumar Rao
Abstract:
We analyze the phemomenon of induced fermion number at finite temperature. At finite temperature, the induced fermion number $<N>$ is a thermal expectation value, and we compute the finite temperature fluctuations, $(ΔN)^2=<N^2>-<N>^2$. While the zero temperature induced fermion number is topological and is a sharp observable, the finite temperature induced fermion number is generically nontopol…
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We analyze the phemomenon of induced fermion number at finite temperature. At finite temperature, the induced fermion number $<N>$ is a thermal expectation value, and we compute the finite temperature fluctuations, $(ΔN)^2=<N^2>-<N>^2$. While the zero temperature induced fermion number is topological and is a sharp observable, the finite temperature induced fermion number is generically nontopological, and is not a sharp observable. The fluctuations are due to the mixing of states inherent in any finite temperature expectation value. We analyze in detail two different cases in 1+1 dimensional field theory: fermions in a kink background, and fermions in a chiral sigma model background. At zero temperature the induced fermion numbers for these two cases are very similar, but at finite temperature they are very different. The sigma model case is generic and the induced fermion number is nontopological, but the kink case is special and the fermion number is topological, even at finite temperature. There is a simple physical interpretation of all these results in terms of the spectrum of the fermions in the relevant background, and many of the results generalize to higher dimensional models.
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Submitted 9 March, 2001;
originally announced March 2001.
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Lam'e Instantons
Authors:
Gerald V. Dunne,
Kumar Rao
Abstract:
We perform a precise analytic test of the instanton approximation by comparing the exact band spectrum of the periodic Lamé potential to the tight-binding, instanton and WKB approximations. The instanton result gives the correct leading behavior in the semiclassical limit, while the tight-binding approximation does even better. WKB is off by an overall factor of $\sqrt{e/π}$.
We perform a precise analytic test of the instanton approximation by comparing the exact band spectrum of the periodic Lamé potential to the tight-binding, instanton and WKB approximations. The instanton result gives the correct leading behavior in the semiclassical limit, while the tight-binding approximation does even better. WKB is off by an overall factor of $\sqrt{e/π}$.
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Submitted 25 June, 1999; v1 submitted 15 June, 1999;
originally announced June 1999.
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A frictional Cosserat model for the flow of granular materials through a vertical channel
Authors:
L. Srinivasa Mohan,
Prabhu R. Nott,
K. Kesava Rao
Abstract:
A rigid-plastic Cosserat model has been used to study dense, fully developed flow of granular materials through a vertical channel. Frictional models based on the classical continuum do not predict the occurrence of shear layers, at variance with experimental observations. This feature has been attributed to the absence of a material length scale in their constitutive equations. The present mode…
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A rigid-plastic Cosserat model has been used to study dense, fully developed flow of granular materials through a vertical channel. Frictional models based on the classical continuum do not predict the occurrence of shear layers, at variance with experimental observations. This feature has been attributed to the absence of a material length scale in their constitutive equations. The present model incorporates such a material length scale by treating the granular material as a Cosserat continuum. Thus localised couple stresses exist and the stress tensor is asymmetric. The velocity profiles predicted by the model are in close agreement with available experimental data. The predicted dependence of the shear layer thickness on the width of the channel is in reasonable agreement with data. In the limit of the ratio of the particle diameter to the half-width of the channel being small, the model predicts that the shear layer thickness scaled by the particle diameter grows.
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Submitted 13 April, 1999;
originally announced April 1999.