Showing 1–50 of 56 results for author: Qi, Z

Unconventional Pressure Evolution of Spin-Density-Wave State in La$_{3}$Ni$_{2}$O$_{7}$

Authors: Xiaoxiang Zhou, Shiyu Xie, Liangxin Qiao, Hengyuan Zhang, Jun Shu, Rui Liu, Mengwu Huo, Deyuan Hu, Hengjie Liu, Chuansheng Hu, Yilin Wang, Ge He, Zeming Qi, Meng Wang, Dong-Lai Feng, Zengyi Du

Abstract: The discovery of pressure-induced high temperature superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ has raised the question of how its spin-density-wave (SDW) state evolves toward the superconducting regime. Here, we report a systematic electronic Raman study of La$_{3}$Ni$_{2}$O$_{7}$ single crystals under hydrostatic pressures up to 16.51 GPa. Both the SDW gap energy and the tr… ▽ More The discovery of pressure-induced high temperature superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ has raised the question of how its spin-density-wave (SDW) state evolves toward the superconducting regime. Here, we report a systematic electronic Raman study of La$_{3}$Ni$_{2}$O$_{7}$ single crystals under hydrostatic pressures up to 16.51 GPa. Both the SDW gap energy and the transition temperature $T_{\mathrm{SDW}}$ show an overall increase with pressure, while the dimensionless coupling ratio 2$Δ_{\text{SDW}}/(k_{\text{B}}T_{\text{SDW}})$ remains constant around $\sim7.5$, indicating a robust strong-coupling character of SDW state. At the same time, the Raman SDW peak broadens as pressure is applied, indicating a gradual weakening of long-range SDW order. These results reveal an unusual pressure evolution in which the SDW energy scale is enhanced while the SDW state becomes progressively less coherent, providing spectroscopic constraints on the magnetic correlations relevant to superconductivity in bilayer nickelates. △ Less

Submitted 18 August, 2026; originally announced August 2026.

On the Nonlinear Sensitivity of Phononic Frequency Combs to Physical Perturbations

Authors: Madhurendra Mishra, Zhen Qi, Adarsh Ganesan

Abstract: Phononic frequency combs offer a rich platform for nonlinear sensing, yet how their observable properties respond to changes in physical parameters remains poorly understood. Using a reduced two-mode autoparametric resonance model, we investigate how primary and secondary detuning, drive amplitude, and relative damping jointly shape amplitude and frequency sensitivity across the nonlinear paramete… ▽ More Phononic frequency combs offer a rich platform for nonlinear sensing, yet how their observable properties respond to changes in physical parameters remains poorly understood. Using a reduced two-mode autoparametric resonance model, we investigate how primary and secondary detuning, drive amplitude, and relative damping jointly shape amplitude and frequency sensitivity across the nonlinear parameter space. We find that sensitivity is far from uniform: primary detuning shifts the comb response smoothly, secondary detuning produces sharply localized transitions near resonance manifolds, and drive amplitude concentrates peak sensitivity close to the activation threshold rather than deep within the comb state. The relative damping redistributes energy continuously between modes without introducing discontinuities. The nonlinear sensitivity of amplitude and frequency observables across all parameters points to a common physical origin in autoparametric resonance, nonlinear saturation, and coupling-induced synchronization, offering a coherent basis for designing nonlinear sensing platforms with deliberate, parameter-aware sensitivity engineering. △ Less

Submitted 4 July, 2026; originally announced July 2026.

Comments: 25 pages, 17 figures

Mechanistic Interpretability and Causal Feature Steering of Neural Quantum States via Sparse Autoencoders

Authors: Zihao Qi, Christopher Earls

Abstract: Neural Quantum States (NQS) are a remarkably expressive class of variational ansätze for quantum many-body wavefunctions, yet little is understood about their internal mechanisms: trained on variational objectives alone, how do NQS accurately capture physical observables that they have never been explicitly optimized for? In this work, we present a systematic approach to analyze the internal activ… ▽ More Neural Quantum States (NQS) are a remarkably expressive class of variational ansätze for quantum many-body wavefunctions, yet little is understood about their internal mechanisms: trained on variational objectives alone, how do NQS accurately capture physical observables that they have never been explicitly optimized for? In this work, we present a systematic approach to analyze the internal activations of NQS using sparse autoencoders. We extract features from the residual stream and demonstrate that these features strongly correlate with physical observables such as order parameters, staggered magnetization, and half-chain correlators, across both ground state representation and real-time dynamics. Remarkably, the discovery of these features is entirely unsupervised, with no physical labels provided. We further establish that such features causally affect the corresponding observables predicted by NQS, by showing that targeted, post-training intervention on a \textit{single} feature smoothly and monotonically steers the corresponding observable, while leaving the variational energy nearly unchanged. These results demonstrate that NQS are not merely functional approximators, but encode rich, interpretable internal representations of physical information. Our approach provides both a diagnostic and an intervention tool for NQS, and serves as a foundation for using mechanistic interpretability towards more reliable, transparent NQS. △ Less

Submitted 1 July, 2026; originally announced July 2026.

Comments: 15 pages, 7 figures. Comments welcome!

Universal Neural Propagator: Learning Time Evolution in Many-Body Quantum Systems

Authors: Zihao Qi, Christopher Earls, Yang Peng

Abstract: Conventional approaches to simulating quantum many-body dynamics produce a single trajectory: if the Hamiltonian or the initial state is changed, the computation must be re-performed. Recent efforts toward foundation models have begun to address this limitation, yet existing methods transfer across either Hamiltonians or initial states, but not both. In this work, we introduce the Universal Neural… ▽ More Conventional approaches to simulating quantum many-body dynamics produce a single trajectory: if the Hamiltonian or the initial state is changed, the computation must be re-performed. Recent efforts toward foundation models have begun to address this limitation, yet existing methods transfer across either Hamiltonians or initial states, but not both. In this work, we introduce the Universal Neural Propagator (UNP), a single, unified model that learns the functional mapping from driving protocols to time-evolution propagators. Trained in an entirely self-supervised way, a single UNP model predicts dynamics across a function space of driving protocols and an exponentially large Hilbert space of initial states simultaneously. We benchmark on a two-dimensional driven Ising model and demonstrate the UNP's accuracy and transferability across product and entangled initial states, as well as for both in- and out-of-distribution driving protocols. The UNP remains accurate at system sizes beyond exact diagonalization, and can be efficiently fine-tuned across all initial states using observable data. By shifting the object of learning from quantum states to operators, this work opens a route toward transferable simulation of driven quantum matter. △ Less

Submitted 6 May, 2026; originally announced May 2026.

Comments: 15 pages, 7 figures

Neural Operator Quantum State: A Foundation Model for Quantum Dynamics

Authors: Zihao Qi, Christopher Earls, Yang Peng

Abstract: Capturing the dynamics of quantum many-body systems under time-dependent driving protocols is a central challenge for numerical simulations. Existing methods such as tensor networks and time-dependent neural quantum states, however, must be re-run for every protocol. In this work, we introduce the Neural Operator Quantum State (NOQS) as a foundation model for quantum dynamics. Rather than solving… ▽ More Capturing the dynamics of quantum many-body systems under time-dependent driving protocols is a central challenge for numerical simulations. Existing methods such as tensor networks and time-dependent neural quantum states, however, must be re-run for every protocol. In this work, we introduce the Neural Operator Quantum State (NOQS) as a foundation model for quantum dynamics. Rather than solving the Schrödinger equation for individual trajectories, our approach aims to \emph{learn the solution operator} that maps entire driving protocols to time-evolved quantum states. Once trained, the NOQS predicts time evolution under unseen protocols in a single forward pass, requiring no additional optimization. We validate NOQS on the two-dimensional Ising model with time-dependent longitudinal and transverse fields, demonstrating accurate prediction not only for unseen in-distribution protocols, but also for qualitatively different, out-of-distribution functional forms of driving. Further, a single NOQS model can be transferred between different temporal resolutions, and can be efficiently fine-tuned with sparse experimental measurements to improve predictions across all observables at negligible cost. Our work introduces a new paradigm for quantum dynamics simulation and provides a practical computational-experimental interface for driven quantum systems. △ Less

Submitted 26 March, 2026; originally announced March 2026.

Comments: 14 pages, 6 figures

Anisotropic Electronic Correlations in the Spin Density Wave State of La$_3$Ni$_2$O$_7$

Authors: Ge He, Jun Shen, Shiyu Xie, Haotian Zhang, Mengwu Huo, Jun Shu, Deyuan Hu, Xiaoxiang Zhou, Yanmin Zhang, Lei Qin, Liangxin Qiao, Hengjie Liu, Chuansheng Hu, Xijie Dong, Dengjing Wang, Jun Liu, Wei Hu, Jie Yuan, Yajun Yan, Zeming Qi, Kui Jin, Zengyi Du, Meng Wang, Donglai Feng

Abstract: The bilayer nickelate superconductor La$_3$Ni$_2$O$_7$ undergoes a density wave transition near 150 K that has attracted intensive scrutiny, yet its microscopic origin remains elusive. Here we report polarization-resolved electronic Raman scattering measurements on high-quality single crystals of La$_3$Ni$_2$O$_7$. Below 150\,K, we observe a pronounced, symmetry-dependent redistribution of spectra… ▽ More The bilayer nickelate superconductor La$_3$Ni$_2$O$_7$ undergoes a density wave transition near 150 K that has attracted intensive scrutiny, yet its microscopic origin remains elusive. Here we report polarization-resolved electronic Raman scattering measurements on high-quality single crystals of La$_3$Ni$_2$O$_7$. Below 150\,K, we observe a pronounced, symmetry-dependent redistribution of spectral weight in B$_{1g}$ and B$_{2g}$ channels, consistent with the formation of spin-density-wave (SDW) gaps. Quantitative analysis reveals momentum-selective SDW gap amplitudes, with intermediate-to-strong coupling near X/Y points of the Brillouin zone and weaker coupling along the diagonal direction, indicating an unconventional SDW driven by anisotropic electronic correlations. Our results establish the electronic character of the SDW in La$_3$Ni$_2$O$_7$, and provide a microscopic foundation for understanding the emergence of high-temperature superconductivity under pressure in nickelates. △ Less

Submitted 8 February, 2026; originally announced February 2026.

Comments: 10 pages, 4 figures

Attention in Krylov Space: Transformer-Based Extrapolation of Lanczos Coefficients

Authors: Zihao Qi, Christopher Earls

Abstract: The Universal Operator Growth Hypothesis formulates time evolution of operators through Lanczos coefficients. In practice, however, numerical instability and memory cost limit the number of coefficients that can be exactly computed. In response to these challenges, the standard approach relies on fitting early coefficients to asymptotic forms, but such procedures can miss subleading, history-depen… ▽ More The Universal Operator Growth Hypothesis formulates time evolution of operators through Lanczos coefficients. In practice, however, numerical instability and memory cost limit the number of coefficients that can be exactly computed. In response to these challenges, the standard approach relies on fitting early coefficients to asymptotic forms, but such procedures can miss subleading, history-dependent structures in the coefficients that subsequently affect reconstructed observables. In this work, we treat the Lanczos coefficients as a causal time sequence and introduce a transformer-based model to autoregressively predict future Lanczos coefficients from short prefixes. For classical and quantum chaotic systems, our model outperforms asymptotic fits in both coefficient extrapolation and physical observable reconstruction, and achieves an order-of-magnitude reduction in error. The model also accurately extrapolates coefficients in integrable regimes, where no universal asymptotic fit exists. Remarkably, our model transfers across system sizes: it can be trained on smaller systems and then be used to extrapolate coefficients on a larger system \emph{without retraining}. By probing the learned attention patterns and performing targeted attention ablations, we identify portions of the coefficient history that are most influential for accurate forecasts. Our results demonstrate that modern sequence models can serve as practical surrogates for probing operator dynamics deep in Krylov space, where brute-force Lanczos iteration can be computationally prohibitive. △ Less

Submitted 30 July, 2026; v1 submitted 12 January, 2026; originally announced January 2026.

Comments: 15 pages, 11 figures

Journal ref: Phys. Rev. B 114, 014319 (2026)

A Unified Symmetry Classification of Magnetic Orders via Spin Space Groups: Prediction of Coplanar Even-Wave Phases

Authors: Ziyin Song, Ziyue Qi, Chen Fang, Zhong Fang, Hongming Weng

Abstract: Spin space groups (SSGs) impose fundamentally different constraints on magnetic configurations in real and reciprocal spaces. As a consequence, the correspondence between real-space and momentum-space spin arrangements is far richer than traditionally assumed. Building on the complete enumeration of SSGs, we develop a systematic, symmetry-based framework that classifies all possible spin arrangeme… ▽ More Spin space groups (SSGs) impose fundamentally different constraints on magnetic configurations in real and reciprocal spaces. As a consequence, the correspondence between real-space and momentum-space spin arrangements is far richer than traditionally assumed. Building on the complete enumeration of SSGs, we develop a systematic, symmetry-based framework that classifies all possible spin arrangements allowed by these groups. This unified approach naturally incorporates conventional magnetic orders, altermagnetism, and p-wave magnetism as distinct symmetry classes. Crucially, our classification predicts a variety of novel magnetic phases, highlighted by the discovery of the coplanar even-wave magnet: a state that is non-collinear in real space but hosts a collinear even-wave spin polarization in k-space. Analysis of a minimal model reveals that this phase is characterized by non-quantized spin polarization and exhibits a novel mechanism for symmetry-enforced zero polarization on non-degenerate bands. Extending the framework from bulk crystals to layer SSGs appropriate for two-dimensional systems, we further predict layered counterparts and provide symmetry guidelines for designing bilayer coplanar p-wave and even-wave magnets. We further validate this finding through first-principles calculations and propose CoCrO4 as a promising candidate for its experimental realization, thereby demonstrating the completeness and predictive power of the SSG-based classification of magnetic orders. △ Less

Submitted 14 December, 2025; v1 submitted 9 December, 2025; originally announced December 2025.

Journal ref: Phys. Rev. X 16, 031038 (2026)

Dissipative Yao-Lee Spin-Orbital Model: Exact Solvability and $\mathcal{PT}$ Symmetry Breaking

Authors: Zihao Qi, Yuan Xue

Abstract: Exactly solvable dissipative models provide an analytical tool for studying the relaxation dynamics in open quantum systems. In this work, we study an exactly solvable model based on an anisotropic variant of the Yao-Lee spin-orbital model, with dissipation acting in the spin sector. We map Liouvillian dynamics to fermions hopping in a doubled Hilbert space under a non-Hermitian Hamiltonian and de… ▽ More Exactly solvable dissipative models provide an analytical tool for studying the relaxation dynamics in open quantum systems. In this work, we study an exactly solvable model based on an anisotropic variant of the Yao-Lee spin-orbital model, with dissipation acting in the spin sector. We map Liouvillian dynamics to fermions hopping in a doubled Hilbert space under a non-Hermitian Hamiltonian and demonstrate the model's exact solvability. We analyze the model's strong and weak symmetries, which protect an exponentially large manifold of non-equilibrium steady states, establishing the system as a physically feasible dissipative spin liquid. Furthermore, we analyze the transient dynamics in a translationally invariant sector and discover that the single-particle Liouvillian spectrum hosts an exceptional ring in momentum space. We map out a characteristic $\mathcal{PT}$ symmetry breaking transition driven by the dissipation strength, which governs the crossover from oscillatory to decaying relaxation of physical observables. Our work provides a physically motivated, solvable setting for exploring the coexistence of dissipative spin liquid physics and Liouvillian spectral singularities. △ Less

Submitted 3 April, 2026; v1 submitted 3 December, 2025; originally announced December 2025.

Comments: 13 pages, 4 figures

Journal ref: Phys. Rev. B 113, 144303 (2026)

Chern-Selective multi-valley Flat Bands in Twisted Mono-Bilayer and Mono-Trilayer MoTe$_2$

Authors: Ziyue Qi, Hanqi Pi, Yan Zhang, Jiaxuan Liu, Nicolas Regnault, Hongming Weng, B. Andrei Bernevig, Jiabin Yu, Quansheng Wu

Abstract: The interplay between moiré flat bands originating from different valleys can give rise to a variety of exotic quantum phases. In this work, we investigate the electronic properties of twisted mono-bilayer (A-AB) and mono-trilayer (A-ABA) MoTe$_2$ using first-principles calculations and continuum models. Unlike previous studies on twisted bilayer systems, in which low-energy flat bands originate s… ▽ More The interplay between moiré flat bands originating from different valleys can give rise to a variety of exotic quantum phases. In this work, we investigate the electronic properties of twisted mono-bilayer (A-AB) and mono-trilayer (A-ABA) MoTe$_2$ using first-principles calculations and continuum models. Unlike previous studies on twisted bilayer systems, in which low-energy flat bands originate solely from the $K/K'$ valleys, in A-AB and A-ABA twisted MoTe$_2$ (\tmt) the moiré bands at low energies arise from both the $Γ$ and $K/K'$ valleys, with spin Chern numbers $C_s=0$ (for $Γ$) and $C_{\uparrow/\downarrow}=\pm1$ (for $K/K'$), respectively. We show that the multi-valley moiré flat bands are governed by interlayer-hybridization effects, and that different stacking configurations and thicknesses tune the relative energy alignment between the $Γ$ and $K$ valley moiré flat bands. By constructing valley-resolved continuum models and performing Wannierization for the low-energy moiré bands, we further uncover that the Berry curvature and quantum metric distributions can be effectively tuned by the layer number and stacking configuration. Unlike other moiré systems, where only one kind of valley influenced the low energy physics, the simultaneous appearance of two distinct types of valleys, with different symmetries, establish A-AB and A-ABA \tmt\ as ideal platforms for studying layer-controlled multi-valley physics. △ Less

Submitted 14 October, 2025; originally announced October 2025.

Journal ref: Phys. Rev. B 113, 125116 (2026)

Anderson localization: a density matrix approach

Authors: Ziyue Qi, Yi Zhang, Mingpu Qin, Hongming Weng, Kun Jiang

Abstract: Anderson localization is a quantum phenomenon in which disorder localizes electronic wavefunctions. In this work, we propose a new approach to study Anderson localization based on the density matrix formalism. Drawing an analogy to the standard transfer matrix method, we extract the localization length from the modular density matrix in quasi-one-dimensional systems. This approach successfully cap… ▽ More Anderson localization is a quantum phenomenon in which disorder localizes electronic wavefunctions. In this work, we propose a new approach to study Anderson localization based on the density matrix formalism. Drawing an analogy to the standard transfer matrix method, we extract the localization length from the modular density matrix in quasi-one-dimensional systems. This approach successfully captures the metal-insulator transition in the three-dimensional Anderson model and in the two-dimensional Anderson model with spin-orbit coupling. It can be also readily extended to multiorbital systems. We further generalize the formalism to interacting systems, showing that the one-dimensional spinless attractive model exhibits the expected metallic phase, consistent with previous studies. More importantly, we demonstrate the existence of a two-dimensional metallic phase in the presence of Hubbard interactions and disorder. This method offers a new perspective on Anderson localization and its interplay with interactions. △ Less

Submitted 30 September, 2025; originally announced September 2025.

Comments: 10 pages, 7 figures in the main text, and 13 pages, 9 figures in the Appendix

Journal ref: Phys. Rev. X 16, 011043 (2026)

Fourier Neural Operators for Time-Periodic Quantum Systems: Learning Floquet Hamiltonians, Observable Dynamics, and Operator Growth

Authors: Zihao Qi, Yang Peng, Christopher Earls

Abstract: Time-periodic quantum systems exhibit a rich variety of far-from-equilibrium phenomena and serve as ideal platforms for quantum engineering and control. However, simulating their dynamics with conventional numerical methods remains challenging due to the exponential growth of Hilbert space dimension and rapid spreading of entanglement. In this work, we introduce Fourier neural operators (FNOs) as… ▽ More Time-periodic quantum systems exhibit a rich variety of far-from-equilibrium phenomena and serve as ideal platforms for quantum engineering and control. However, simulating their dynamics with conventional numerical methods remains challenging due to the exponential growth of Hilbert space dimension and rapid spreading of entanglement. In this work, we introduce Fourier neural operators (FNOs) as an efficient, accurate, and scalable framework for nonequilibrium quantum dynamics. Parameterized in Fourier space, FNO naturally captures temporal correlations and remains minimally dependent on discretization of time. We demonstrate the versatility of FNO through three complementary learning paradigms: reconstructing effective Floquet Hamiltonians, predicting expectation values of local observables, and learning quantum information spreading. For each learning task, FNO achieves remarkable accuracy, while attaining a significant speedup, compared to exact numerical methods. Moreover, FNO possesses capabilities beyond that of conventional methods, such as predicting all local observables from a subset of measurements without information about the Hamiltonian, as well as extrapolating beyond the time window provided by training data, enabling access to observables and operator-spreading dynamics that might be beyond the coherence time. By employing a spatially local basis, we argue that the computational cost of FNOs scales only polynomially with the system size. Our results establish FNO as a versatile and scalable computation framework that integrates numerical simulations and experimental data seamlessly, with direct implications for extracting meaningful physics from measurements by near-term quantum computers. △ Less

Submitted 28 May, 2026; v1 submitted 8 September, 2025; originally announced September 2025.

Comments: 23 pages, 12 figures

Journal ref: PRX Quantum 7, 020340 (2026)

FastTrack: a fast method to evaluate mass transport in solid leveraging universal machine learning interatomic potential

Authors: Hanwen Kang, Tenglong Lu, Zhanbin Qi, Jiandong Guo, Sheng Meng, Miao Liu

Abstract: We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine learning force fields (MLFFs) with 3D potential energy surface sampling and interpolation. Our method suppresses periodic self interactions via supercell expansion, builds a continuous PES from MLFF energies on a spatial grid, and extracts minimum energy pathways without pred… ▽ More We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine learning force fields (MLFFs) with 3D potential energy surface sampling and interpolation. Our method suppresses periodic self interactions via supercell expansion, builds a continuous PES from MLFF energies on a spatial grid, and extracts minimum energy pathways without predefined NEB images. Across twelve benchmark electrode and electrolyte materials including LiCoO2, LiFePO4, and LGPS our MLFF-derived barriers lie within tens of meV of DFT and experiment, while achieving ~10^2 x speedups over DFT-NEB. We benchmark GPTFF, CHGNet, and MACE, show that fine-tuning on PBE/PBE+U data further enhances accuracy, and provide an open-source package for high-throughput materials screening and interactive PES visualization. △ Less

Submitted 14 August, 2025; originally announced August 2025.

Journal ref: AI Sci. 1 015004 (2025)

Universal Moiré-Model-Building Method without Fitting: Application to Twisted MoTe$_2$ and WSe$_2$

Authors: Yan Zhang, Hanqi Pi, Jiaxuan Liu, Wangqian Miao, Ziyue Qi, Nicolas Regnault, Hongming Weng, Xi Dai, B. Andrei Bernevig, Quansheng Wu, Jiabin Yu

Abstract: We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted… ▽ More We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted MoTe$_2$ and WSe$_2$ with twist angles ranging from 2.13$^\circ$ to 3.89$^\circ$, producing continuum models that exhibit excellent agreement with both energy bands and wavefunctions obtained from first-principles calculations. We further propose a strategy to integrate out the higher-energy degrees of freedom to reduce the number of the parameters in the model without sacrificing the accuracy for low-energy bands. Our findings reveal that decreasing twist angles typically need an increasing number of harmonics in the moiré potentials to accurately replicate first-principles results. We provide parameter values for all derived continuum models, facilitating further robust many-body calculations. Our approach is general and applicable to any commensurate moiré materials accessible by first-principles calculations. △ Less

Submitted 12 November, 2024; originally announced November 2024.

Comments: 14+47 pages, 5+8 figures, 20 tables

Majorana zero modes under electron correlation

Authors: Ziyue Qi, Hongming Weng, Kun Jiang

Abstract: In this work, we perform a systematic investigation of the correlated topological superconductors (TSCs), especially their non-trivial Majorana zero modes (MZMs). Compared to the non-interacting MZMs, the emerged correlated MZMs become projected MZMs. To prove this, we study the topological superconducting nanowire under the Hubbard and Hatsugai-Kohmoto interactions. Both of them become correlated… ▽ More In this work, we perform a systematic investigation of the correlated topological superconductors (TSCs), especially their non-trivial Majorana zero modes (MZMs). Compared to the non-interacting MZMs, the emerged correlated MZMs become projected MZMs. To prove this, we study the topological superconducting nanowire under the Hubbard and Hatsugai-Kohmoto interactions. Both of them become correlated TSCs under a magnetic field. Their topological properties are numerically computed by the Wilson loop and entanglement spectrum. We successfully extract the projected MZMs connecting the ground state and excited state through exact diagonalization. We also extend our results to the spinful Kitaev chain. Our results can provide a new perspective and understanding of the correlated MZMs. △ Less

Submitted 6 June, 2024; originally announced June 2024.

Comments: 4 pages, 4 figures and supplemental material

Topological Superconductivity in Monolayer T$_{\textrm{d}}$-MoTe$_2$

Authors: Xin-Zhi Li, Zhen-Bo Qi, Quansheng Wu, Wen-Yu He

Abstract: Topological superconductivity has attracted significant attention due to its potential applications in quantum computation, but its experimental realization remains challenging. Recently, monolayer T$_{\textrm{d}}$-MoTe$_2$ was observed to exhibit gate tunable superconductivity, and its in-plane upper critical field exceeds the Pauli limit. Here, we show that an in-plane magnetic field beyond the… ▽ More Topological superconductivity has attracted significant attention due to its potential applications in quantum computation, but its experimental realization remains challenging. Recently, monolayer T$_{\textrm{d}}$-MoTe$_2$ was observed to exhibit gate tunable superconductivity, and its in-plane upper critical field exceeds the Pauli limit. Here, we show that an in-plane magnetic field beyond the Pauli limit can drive the superconducting monolayer T$_{\textrm{d}}$-MoTe$_2$ into a topological superconductor. The topological superconductivity arises from the interplay between the in-plane Zeeman coupling and the unique \emph{Ising plus in-plane SOC} in the monolayer T$_{\textrm{d}}$-MoTe$_2$. The \emph{Ising plus in-plane SOC} plays the essential role to enable the effective $p_x+ip_y$ pairing. Importantly, as the essential \emph{Ising plus in-plane SOC} in the monolayer T$_{\textrm{d}}$-MoTe$_2$ is generated by an in-plane polar field, our proposal demonstrates that applying an in-plane magnetic field to a gate tunable 2D superconductor with an in-plane polar axis is a feasible way to realize topological superconductivity. △ Less

Submitted 10 May, 2024; originally announced May 2024.

Comments: 9 pages, 4 figures, plus Supplementary Material. Comments are welcome

Journal ref: Commun. Phys. 7, 396 (2024)

Gate Tunable Asymmetric Ozone Adsorption on Graphene

Authors: Zhen Qi, Wanlei Li, Jun Cheng, Zhongxin Guo, Chenglong Li, Shang Wang, Zuoquan Tan, Zhiting Gao, Yongchao Wang, Zichen Lian, Shanshan Chen, Yonglin He, Zhiyong Wang, Yapei Wang, Jinsong Zhang, Yayu Wang, Peng Cai

Abstract: Molecular adsorption is pivotal in device fabrication and material synthesis for quantum technology. However, elucidating the behavior of physisorption poses technical challenges. Here graphene with ultrahigh sensitivity was utilized to detect ozone adsorption at cryogenic temperatures. Significant hole doping observed in graphene indicates a strong interaction between ozone and graphene. Interest… ▽ More Molecular adsorption is pivotal in device fabrication and material synthesis for quantum technology. However, elucidating the behavior of physisorption poses technical challenges. Here graphene with ultrahigh sensitivity was utilized to detect ozone adsorption at cryogenic temperatures. Significant hole doping observed in graphene indicates a strong interaction between ozone and graphene. Interestingly, the adsorption exhibits asymmetry with positive and negative gate voltages. The strong affinity of ozone provides a tool to modulate materials and devices, while the gate tunability of adsorption offers new insights into construction and manipulation of oxide quantum materials. △ Less

Submitted 9 May, 2024; originally announced May 2024.

Real-space topological invariant for time-quasiperiodic Majoranas

Authors: Zihao Qi, Ilyoun Na, Gil Refael, Yang Peng

Abstract: When subjected to quasiperiodic driving protocols, superconducting systems have been found to harbor robust time-quasiperiodic Majorana modes, extending the concept beyond static and Floquet systems. However, the presence of incommensurate driving frequencies results in dense energy spectra, rendering conventional methods of defining topological invariants based on band structure inadequate. In th… ▽ More When subjected to quasiperiodic driving protocols, superconducting systems have been found to harbor robust time-quasiperiodic Majorana modes, extending the concept beyond static and Floquet systems. However, the presence of incommensurate driving frequencies results in dense energy spectra, rendering conventional methods of defining topological invariants based on band structure inadequate. In this work, we introduce a real-space topological invariant capable of identifying time-quasiperiodic Majoranas by leveraging the system's spectral localizer, which integrates information from both Hamiltonian and position operators. Drawing insights from non-Hermitian physics, we establish criteria for constructing the localizer and elucidate the robustness of this invariant in the presence of dense spectra. Our numerical simulations, focusing on a Kitaev chain driven by two incommensurate frequencies, validate the efficacy of our approach. △ Less

Submitted 18 June, 2024; v1 submitted 19 April, 2024; originally announced April 2024.

Comments: 10 pages, 4 figures

Observation of a 1/3 Magnetisation Plateau Phase as Evidence for the Kitaev Interaction in a Honeycomb-Lattice Antiferromagnet

Authors: Yanyan Shangguan, Song Bao, Zhao-Yang Dong, Ning Xi, Yi-Peng Gao, Zhen Ma, Wei Wang, Zhongyuan Qi, Shuai Zhang, Zhentao Huang, Junbo Liao, Xiaoxue Zhao, Bo Zhang, Shufan Cheng, Hao Xu, Dehong Yu, Richard A. Mole, Naoki Murai, Seiko Ohira-Kawamura, Lunhua He, Jiazheng Hao, Qing-Bo Yan, Fengqi Song, Wei Li, Shun-Li Yu , et al. (2 additional authors not shown)

Abstract: Fractional magnetisation plateaus, in which the magnetisation is pinned at a fraction of its saturated value within a range of external magnetic field, are spectacular macroscopic manifestations of the collective quantum behaviours. One prominent example of the plateau phase is found in spin-1/2 triangular-lattice antiferromagnets featuring strong geometrical frustration, and is often interpreted… ▽ More Fractional magnetisation plateaus, in which the magnetisation is pinned at a fraction of its saturated value within a range of external magnetic field, are spectacular macroscopic manifestations of the collective quantum behaviours. One prominent example of the plateau phase is found in spin-1/2 triangular-lattice antiferromagnets featuring strong geometrical frustration, and is often interpreted as quantum-fluctuation-stabilised state in magnetic field via the "order-by-disorder" mechanism. Here, we observe an unprecedented 1/3 magnetisation plateau between 5.2 and 7.4 T at 2 K in a spin-1 antiferromagnet Na$_3$Ni$_2$BiO$_6$ with a honeycomb lattice, where conventionally no geometrical frustration is anticipated. By carrying out elastic neutron scattering measurements, we propose the spin structure of the plateau phase to be an unusual partial spin-flop ferrimagnetic order, transitioning from the zigzag antiferromagnetic order in zero field. Our theoretical calculations show that the plateau phase is stabilised by the bond-anisotropic Kitaev interaction. These results provide a new paradigm for the exploration of rich quantum phases in frustrated magnets and exotic Kitaev physics in high-spin systems. △ Less

Submitted 26 December, 2023; originally announced December 2023.

Comments: Submitted version, 10 pages, 5 figures. Final version has been published in Nature Physics

Journal ref: Nature Physics 19, 1883-1889 (2023)

Moiré Fractional Chern Insulators II: First-principles Calculations and Continuum Models of Rhombohedral Graphene Superlattices

Authors: Jonah Herzog-Arbeitman, Yuzhi Wang, Jiaxuan Liu, Pok Man Tam, Ziyue Qi, Yujin Jia, Dmitri K. Efetov, Oskar Vafek, Nicolas Regnault, Hongming Weng, Quansheng Wu, B. Andrei Bernevig, Jiabin Yu

Abstract: The experimental discovery of fractional Chern insulators (FCIs) in rhombohedral pentalayer graphene twisted on hexagonal boron nitride (hBN) has preceded theoretical prediction. Supported by large-scale first principles relaxation calculations at the experimental twist angle of $0.77^\circ$, we obtain an accurate continuum model of $n=3,4,5,6,7$ layer rhombohedral graphene-hBN moiré systems. Focu… ▽ More The experimental discovery of fractional Chern insulators (FCIs) in rhombohedral pentalayer graphene twisted on hexagonal boron nitride (hBN) has preceded theoretical prediction. Supported by large-scale first principles relaxation calculations at the experimental twist angle of $0.77^\circ$, we obtain an accurate continuum model of $n=3,4,5,6,7$ layer rhombohedral graphene-hBN moiré systems. Focusing on the pentalayer case, we analytically explain the robust $|C|=0,5$ Chern numbers seen in the low-energy single-particle bands and their flattening with displacement field, making use of a minimal two-flavor continuum Hamiltonian derived from the full model. We then predict nonzero valley Chern numbers at the $ν= -4,0$ insulators observed in experiment. Our analysis makes clear the importance of displacement field and the moiré potential in producing localized "heavy fermion" charge density in the top valence band, in addition to the nearly free conduction band. Lastly, we study doubly aligned devices as additional platforms for moiré FCIs with higher Chern number bands. △ Less

Submitted 21 November, 2023; originally announced November 2023.

Comments: Second paper in the moiré FCI series

Journal ref: Phys. Rev. B 109, 205122 (2024)

Moiré Fractional Chern Insulators I: First-principles calculations and Continuum Models of Twisted Bilayer MoTe$_2$

Authors: Yujin Jia, Jiabin Yu, Jiaxuan Liu, Jonah Herzog-Arbeitman, Ziyue Qi, Nicolas Regnault, Hongming Weng, B. Andrei Bernevig, Quansheng Wu

Abstract: Recent experiments observed fractional Chern insulators (FCI) in twisted bilayer MoTe$_2$ at zero magnetic field, yet even the single-particle model of this material is controversial, leading to unreliable predictions of the experimental phase diagram as discussed in [Yu et al., 2023]. In this light, we revisit the single-particle model of twisted bilayer MoTe$_2$. Utilizing large-scale density fu… ▽ More Recent experiments observed fractional Chern insulators (FCI) in twisted bilayer MoTe$_2$ at zero magnetic field, yet even the single-particle model of this material is controversial, leading to unreliable predictions of the experimental phase diagram as discussed in [Yu et al., 2023]. In this light, we revisit the single-particle model of twisted bilayer MoTe$_2$. Utilizing large-scale density functional theory, we calculate the band structure of twisted AA-stacked bilayer MoTe$_2$ at various twist angles relevant to experiment. We find that a band inversion occurs near $4.41^\circ$ between the second and third bands. Our ab initio band structure is in qualitative agreement with [Wang et al., 2023], but shows important differences in the remote bands and in the $Γ$ valley. We incorporate two higher harmonic terms into the continuum model to capture the highest 3 valence bands per valley. We confirm that the two highest valence bands per valley have opposite Chern numbers with $|C|=1$ for small angles, and also use our model to predict a variety of Chern states in the remote bands accessible by displacement field. Finally, we perform DFT calculations and build models for the AB stacking configuration. Our work serves as a foundation for accurate determination of the correlated phases in twisted bilayer MoTe$_2$. △ Less

Submitted 8 November, 2023; originally announced November 2023.

Journal ref: Phys. Rev. B 109, 205121 (2024)

Surprises in the Deep Hilbert Space of all-to-all systems: From super-exponential scrambling to slow entanglement growth

Authors: Zihao Qi, Thomas Scaffidi, Xiangyu Cao

Abstract: The quantum dynamics of spin systems with uniform all-to-all interaction are often studied in the totally symmetric space (TSS) of maximal total spin. However the TSS states are atypical in the full many-body Hilbert space. In this work, we explore several aspects of the all-to-all quantum dynamics away from the TSS, and reveal surprising features of the "deep Hilbert space" (DHS). We study the ou… ▽ More The quantum dynamics of spin systems with uniform all-to-all interaction are often studied in the totally symmetric space (TSS) of maximal total spin. However the TSS states are atypical in the full many-body Hilbert space. In this work, we explore several aspects of the all-to-all quantum dynamics away from the TSS, and reveal surprising features of the "deep Hilbert space" (DHS). We study the out-of-time order correlator (OTOC) in the infinite-temperature ensemble of the full Hilbert space. We derive a phase-space representation of the DHS OTOC and show that the OTOC can grow super-exponentially in the large $N$ limit, due to the fast dynamics in an unbounded phase space (in finite systems, we observe numerically that the super-exponential growth ends precociously and gives way to a power-law one until saturation). By a similar mechanism, the Krylov complexity grows explosively. We also study the entanglement growth in a quantum quench from a DHS product state, i.e., one of non-aligned spins that resemble the DHS infinite-temperature ensemble with respect to the statistics of the collective spins. Using a field-theoretical method, We exactly calculate the entanglement entropy in the large $N$ limit. We show that, in the DHS, fast OTOC growth does not imply fast entanglement growth, in contrast to the Zurek-Paz relation derived in the TSS. △ Less

Submitted 3 August, 2023; v1 submitted 21 April, 2023; originally announced April 2023.

Comments: 25 pages, 6 figures; v2: minor changes, updated references, accepted version

Journal ref: Phys Rev B, 108, 054301 (2023)

Unlocking Hidden Spins in Centrosymmetric SnSe2 by Vacancy-Controlled Spin-Orbit Scattering

Authors: Hengzhe Lu, Zhibin Qi, Yuqiang Huang, Man Cheng, Feng Sheng, Zhengkuan Deng, Shi Chen, Chenqiang Hua, Pimo He, Yunhao Lu, Yi Zheng

Abstract: Spin current generation and manipulation remain the key challenge of spintronics, in which relativistic spinorbit coupling (SOC) play a ubiquitous role. In this letter, we demonstrate that hidden Rashba spins in the non-magnetic, centrosymmetric lattice of multilayer SnSe2 can be efficiently activated by spin-orbit scattering introduced by Se vacancies. Via vacancy scattering, conduction electrons… ▽ More Spin current generation and manipulation remain the key challenge of spintronics, in which relativistic spinorbit coupling (SOC) play a ubiquitous role. In this letter, we demonstrate that hidden Rashba spins in the non-magnetic, centrosymmetric lattice of multilayer SnSe2 can be efficiently activated by spin-orbit scattering introduced by Se vacancies. Via vacancy scattering, conduction electrons with hidden spin-momentum locked polarizations acquire out-of-plane magnetization components, which effectively break the chiral symmetry between the two Se sublattices of an SnSe2 monolayer when electron spins start precession in the strong built-in Rashba SOC field. The resulting spin separations are manifested in quantum transport as vacancy concentrationand temperature-dependent crossovers from weak antilocalization (WAL) to weak localization (WL), with the distinctive spin relaxation mechanism of the Dyakonov-Perel type. Our study shows the great potential of twodimensional systems with hidden-spin textures for spintronics. △ Less

Submitted 14 April, 2023; originally announced April 2023.

Universal nonadiabatic energy pumping in a quasiperiodically driven extended system

Authors: Zihao Qi, Gil Refael, Yang Peng

Abstract: The paradigm of Floquet engineering of topological states of matter can be generalized into the time-quasiperiodic scenario, where a lower dimensional time-dependent system maps into a higher dimensional one by combining the physical dimensions with additional synthetic dimensions generated by multiple incommensurate driving frequencies. Different than most previous works in which gapped topologic… ▽ More The paradigm of Floquet engineering of topological states of matter can be generalized into the time-quasiperiodic scenario, where a lower dimensional time-dependent system maps into a higher dimensional one by combining the physical dimensions with additional synthetic dimensions generated by multiple incommensurate driving frequencies. Different than most previous works in which gapped topological phases were considered, we propose an experimentally realizable, one dimensional chain driven by two frequencies, which maps into a gapless Weyl semimetal in synthetic dimension. Based on analytical reasoning and numerical simulations, we found the nonadiabatic quantum dynamics of this system exhibit energy pumping behaviors characterized by universal functions. We also numerically found such behaviors are robust against a considerable amount of spatial disorder. △ Less

Submitted 6 December, 2021; v1 submitted 14 October, 2021; originally announced October 2021.

Comments: 11 pages, 7 figures

Triaxially strained suspended graphene for large-area pseudo-magnetic fields

Authors: M. Luo, H. Sun, Z. Qi, K. Lu, M. Chen, D. Kang, Y. Kim, D. Burt, X. Yu, C. Wang, Y. D. Kim, H. Wang, Q. -J. Wang, D. Nam

Abstract: Strain-engineered graphene has garnered much attention recently owing to the possibilities of creating substantial energy gaps enabled by pseudo-magnetic fields. While theoretical works proposed the possibility of creating large-area pseudo-magnetic fields by straining monolayer graphene along three crystallographic directions, clear experimental demonstration of such promising devices remains elu… ▽ More Strain-engineered graphene has garnered much attention recently owing to the possibilities of creating substantial energy gaps enabled by pseudo-magnetic fields. While theoretical works proposed the possibility of creating large-area pseudo-magnetic fields by straining monolayer graphene along three crystallographic directions, clear experimental demonstration of such promising devices remains elusive. Herein, we experimentally demonstrate a triaxially strained suspended graphene structure that has the potential to possess large-scale and quasi-uniform pseudo-magnetic fields. Our structure employs uniquely designed metal electrodes that function both as stressors and metal contacts for current injection. Raman characterization and tight-binding simulations suggest the possibility of achieving pseudo-magnetic fields over a micrometer-scale area. Current-voltage measurements confirm an efficient current injection into graphene, showing the potential of our devices for a new class of optoelectronic applications. We also theoretically propose a photonic crystal-based laser structure that obtains strongly localized optical fields overlapping with the spatial area under uniform pseudo-magnetic fields, thus presenting a practical route towards the realization of graphene lasers. △ Less

Submitted 9 February, 2022; v1 submitted 8 October, 2021; originally announced October 2021.

Room-Temperature Anisotropic Plasma Mirror and Polarization-Controlled Optical Switch Based on Type-II Weyl Semimetal WP2

Authors: Kaixuan Zhang, Yongping Du, Zeming Qi, Bin Cheng, Xiaodong Fan, Laiming Wei, Lin Li, Dongli Wang, Guolin Yu, Shuhong Hu, Changhong Sun, Zhiming Huang, Junhao Chu, Xiangang Wan, Changgan Zeng

Abstract: Anisotropy in electronic structures may ignite intriguing anisotropic optical responses, as has been well demonstrated in various systems including superconductors, semiconductors, and even topological Weyl semimetals. Meanwhile, it is well established in metal optics that the metal reflectance declines from one to zero when the photon frequency is above the plasma frequency ωp , behaving as a pla… ▽ More Anisotropy in electronic structures may ignite intriguing anisotropic optical responses, as has been well demonstrated in various systems including superconductors, semiconductors, and even topological Weyl semimetals. Meanwhile, it is well established in metal optics that the metal reflectance declines from one to zero when the photon frequency is above the plasma frequency ωp , behaving as a plasma mirror. However, the exploration of anisotropic plasma mirrors and corresponding applications remains elusive, especially at room temperature. Here, we discover a pronounced anisotropic plasma reflectance edge in the type-II Weyl semimetal WP2, with an anisotropy ratio of ωp up to 1.5. Such anisotropic plasma mirror behavior and its robustness against temperature promise optical device applications over a wide temperature range. For example, the high sensitivity of polarization-resolved plasma reflectance edge renders WP2 an inherent polarization detector. We further achieve a room-temperature WP2-based optical switch, effectively controlled by simply tuning the light polarization. These findings extend the frontiers of metal optics as a discipline and promise the design of multifunctional devices combining both topological and optical features. △ Less

Submitted 10 August, 2021; v1 submitted 7 August, 2021; originally announced August 2021.

Journal ref: Physical Review Applied 13, 014058 (2020)

High-Pressure Structural Evolution of Disordered Polymeric CS$_2$

Authors: Jinwey Yan, Ondrej Tóth, Wan Xu, Xiao-Di Liu, Eugene Gregoryanz, Philip Dalladay-Simpson, Zeming Qi, Shiyu Xie, Federico Gorelli, Roman Martoňák, Mario Santoro

Abstract: Carbon disulfide, CS$_2$, is an archetypal double-bonded molecular system belonging to the rich class of group IV-group VI, AB$_2$ compounds. It is widely and since long time believed that upon compression at several GPa a polymeric chain of type (-(C=S)-S-)$_n$ named Bridgman's black polymer will form. By combining optical spectroscopy and synchrotron X-ray diffraction data with ab initio simulat… ▽ More Carbon disulfide, CS$_2$, is an archetypal double-bonded molecular system belonging to the rich class of group IV-group VI, AB$_2$ compounds. It is widely and since long time believed that upon compression at several GPa a polymeric chain of type (-(C=S)-S-)$_n$ named Bridgman's black polymer will form. By combining optical spectroscopy and synchrotron X-ray diffraction data with ab initio simulations, we demonstrate that the structure of the Bridgman's black polymer is remarkably different. Solid molecular CS$_2$ undergoes a pressure-induced structural transformation at around 10-11 GPa, developing a disordered polymeric system. The polymer consists of 3-fold and 4-fold coordinated carbon atoms with an average carbon coordination continuously increasing upon further compression to 40 GPa. Polymerization also gives rise to some C=C double bonds. Upon decompression, the structural changes are partially reverted, a very small amount of molecular CS$_2$ is recovered, while the sample undergoes partial chemical disproportionation. Our work uncovers the non-trivial high-pressure structural evolution in one of the simplest molecular systems exhibiting molecular as well as polymeric phases. △ Less

Submitted 8 April, 2021; originally announced April 2021.

Comments: 8 pages, 5 figures, supplementary materials

Robust Flat Bands with Tunable Energies in Honeycomb Superlattices

Authors: Zihao Qi, Eric Bobrow, Yi Li

Abstract: Flat bands in lattice models have provided useful platforms for studying strong correlation and topological physics. Recently, honeycomb superlattices have been shown to host flat bands that persist in the presence of local perturbations respecting lattice symmetries. We analytically derive the flat band energies in the presence of longer range hopping and find that the energies of flat bands are… ▽ More Flat bands in lattice models have provided useful platforms for studying strong correlation and topological physics. Recently, honeycomb superlattices have been shown to host flat bands that persist in the presence of local perturbations respecting lattice symmetries. We analytically derive the flat band energies in the presence of longer range hopping and find that the energies of flat bands are tunable by these perturbations. In real space, the wave function is constructed from standing waves on each honeycomb edge, allowing the construction of plaquette and loop eigenstates due to destructive interference in real space that give rise to the flat bands robust against long range hoppings. △ Less

Submitted 14 December, 2020; originally announced December 2020.

Comments: 6 pages, 4 figures

Comprehensive study of the global phase diagram in the triangular $J$-$K$-$Γ$ model

Authors: Shi Wang, Zhongyuan Qi, Bin Xi, Wei Wang, Shun-Li Yu, Jian-Xin Li

Abstract: The celebrated Kitaev honeycomb model provides an analytically tractable example with an exact quantum spin liquid ground state. While in real materials, other types of interactions besides the Kitaev coupling ($K$) are present, such as the Heisenberg ($J$) and symmetric off-diagonal ($Γ$) terms, and these interactions can also be generalized to a triangular lattice. Here, we carry out a comprehen… ▽ More The celebrated Kitaev honeycomb model provides an analytically tractable example with an exact quantum spin liquid ground state. While in real materials, other types of interactions besides the Kitaev coupling ($K$) are present, such as the Heisenberg ($J$) and symmetric off-diagonal ($Γ$) terms, and these interactions can also be generalized to a triangular lattice. Here, we carry out a comprehensive study of the $J$-$K$-$Γ$ model on the triangular lattice covering the full parameters region, using the combination of the exact diagonalization, classical Monte Carlo and analytic methods. In the HK limit ($Γ=0$), we find five quantum phases which are quite similar to their classical counterparts. Among them, the stripe-A and dual Néel phase are robust against the $Γ$ term, in particular the stripe-A extends to the region connecting the $K=-1$ and $K=1$ for $Γ<0$. Though the 120$^\circ$ Néel phase also extends to a finite $Γ$, its region has been largely reduced compared to the previous classical result. Interestingly, the ferromagnetic (dubbed as FM-A) phase and the stripe-B phase are unstable in response to an infinitesimal $Γ$ interaction. Moreover, we find five new phases for $Γ\ne 0$ which are elaborated by both the quantum and classical numerical methods. Part of the space previously identified as 120$^\circ$ Néel phase in the classical study is found to give way to the modulated stripe phase. Depending on the sign of the $Γ$, the FM-A phase transits into the FM-B ($Γ>0$) and FM-C ($Γ<0$) phase with different spin orientations, and the stripe-B phase transits into the stripe-C ($Γ>0$) and stripe-A ($Γ<0$). Around the positive $Γ$ point, due to the interplay of the Heisenberg, Kiatev and $Γ$ interactions, we find a possible quantum spin liquid with a continuum in spin excitations. △ Less

Submitted 25 August, 2020; originally announced August 2020.

Comments: 12 pages, 12 figures

Journal ref: Phys. Rev. B 103, 054410 (2021)

Spectral self-adaptive absorber/emitter for harvesting energy from the sun and outer space

Authors: Xianze Ao, Bowen Li, Bin Zhao, Mingke Hu, Hui Ren, Honglun Yang, Jie Liu, Jingyu Cao, Junsheng Feng, Yuanjun Yang, Zeming Qi, Liangbin Li, Gang Pei, Chongwen Zou

Abstract: The sun (~6000 K) and outer space (~3 K) are the original heat source and sink for human beings on Earth. The energy applications of absorbing solar irradiation and harvesting the coldness of outer space for energy utilization have attracted considerable interest from researchers. However, combining these two functions in a static device for continuous energy harvesting is unachievable due to the… ▽ More The sun (~6000 K) and outer space (~3 K) are the original heat source and sink for human beings on Earth. The energy applications of absorbing solar irradiation and harvesting the coldness of outer space for energy utilization have attracted considerable interest from researchers. However, combining these two functions in a static device for continuous energy harvesting is unachievable due to the intrinsic infrared spectral conflict. In this study, we developed spectral self-adaptive absorber/emitter (SSA/E) for daytime photothermal and nighttime radiative sky cooling modes depending on the phase transition of the vanadium dioxide coated layer. A 24-hour day-night test showed that the fabricated SSA/E has continuous energy harvesting ability and improved overall energy utilization performance, thus showing remarkable potential in future energy applications. △ Less

Submitted 1 April, 2020; originally announced April 2020.

Comments: 15 pages, 4 figures

MSC Class: 74K35

Journal ref: PNAS 119 (2022) e2120557119

Existence Conditions for Phononic Frequency Combs

Authors: Zhen Qi, Curtis R. Menyuk, Jason J. Gorman, Adarsh Ganesan

Abstract: The mechanical analog of optical frequency combs, phononic frequency combs, has recently been demonstrated in mechanical resonators and has been attributed to coupling between multiple phonon modes. This paper investigates the influence of mode structure on comb generation using a model of two nonlinearly coupled phonon modes. The model predicts that there is only one region within the amplitude-f… ▽ More The mechanical analog of optical frequency combs, phononic frequency combs, has recently been demonstrated in mechanical resonators and has been attributed to coupling between multiple phonon modes. This paper investigates the influence of mode structure on comb generation using a model of two nonlinearly coupled phonon modes. The model predicts that there is only one region within the amplitude-frequency space where combs exist, and this region is a subset of the Arnold tongue that describes a 2:1 autoparametric resonance between the two modes. In addition, the location and shape of the comb region are analytically defined by the resonance frequencies, quality factors, mode coupling strength, and detuning of the driving force frequency from the mechanical resonances, providing clear conditions for comb generation. These results enable comb structure engineering for applications in areas as broad as sensing, communications, and quantum information science. △ Less

Submitted 4 August, 2020; v1 submitted 23 March, 2020; originally announced March 2020.

Comments: 34 pages, 4 figures

Tailoring Hybrid Anomalous Hall Response in Engineered Magnetic Topological Insulator Heterostructures

Authors: Peng Chen, Yong Zhang, Qi Yao, Fugu Tian, Lun Li, Zhengkun Qi, Xiaoyang Liu, Liyang Liao, Cheng Song, Jingyuan Wang, Jing Xia, Gang Li, David M. Burn, Gerrit van der Laan, Thorsten Hesjedal, Shilei Zhang, Xufeng Kou

Abstract: Engineering the anomalous Hall effect (AHE) in the emerging magnetic topological insulators (MTIs) has great potentials for quantum information processing and spintronics applications. In this letter, we synthesize the epitaxial Bi2Te3/MnTe magnetic heterostructures and observe pronounced AHE signals from both layers combined together. The evolution of the resulting hybrid AHE intensity with the t… ▽ More Engineering the anomalous Hall effect (AHE) in the emerging magnetic topological insulators (MTIs) has great potentials for quantum information processing and spintronics applications. In this letter, we synthesize the epitaxial Bi2Te3/MnTe magnetic heterostructures and observe pronounced AHE signals from both layers combined together. The evolution of the resulting hybrid AHE intensity with the top Bi2Te3 layer thickness manifests the presence of an intrinsic ferromagnetic phase induced by the topological surface states at the heterolayer-interface. More importantly, by doping the Bi2Te3 layer with Sb, we are able to manipulate the sign of the Berry phase-associated AHE component. Our results demonstrate the un-paralleled advantages of MTI heterostructures over magnetically doped TI counterparts, in which the tunability of the AHE response can be greatly enhanced. This in turn unveils a new avenue for MTI heterostructure-based multifunctional applications. △ Less

Submitted 15 December, 2019; originally announced December 2019.

Comments: 20 pages, 4 figures

Large-area, periodic, and tunable intrinsic pseudo-magnetic fields in low-angle twisted bilayer graphene

Authors: Haohao Shi, Zhen Zhan, Zhikai Qi, Kaixiang Huang, Edo van Veen, Jose Angel Silva-Guillén, Runxiao Zhang, Pengju Li, Kun Xie, Hengxing Ji, Mikhail I. Katsnelson, Shengjun Yuan, Shengyong Qin, Zhenyu Zhang

Abstract: A properly strained graphene monolayer or bilayer is expected to harbour periodic pseudo-magnetic fields with high symmetry, yet to date, a convincing demonstration of such pseudo-magnetic fields has been lacking, especially for bilayer graphene. Here, we report the first definitive experimental proof for the existence of large-area, periodic pseudo-magnetic fields, as manifested by vortex lattice… ▽ More A properly strained graphene monolayer or bilayer is expected to harbour periodic pseudo-magnetic fields with high symmetry, yet to date, a convincing demonstration of such pseudo-magnetic fields has been lacking, especially for bilayer graphene. Here, we report the first definitive experimental proof for the existence of large-area, periodic pseudo-magnetic fields, as manifested by vortex lattices in commensurability with the moiré patterns of low-angle twisted bilayer graphene. The pseudo-magnetic fields are strong enough to confine the massive Dirac electrons into circularly localized pseudo-Landau levels, as observed by scanning tunneling microscopy/spectroscopy, and also corroborated by tight-binding calculations. We further demonstrate that the geometry, amplitude, and periodicity of the pseudo-magnetic field can be fine-tuned by both the rotation angle and heterostrain applied to the system. Collectively, the present study substantially enriches twisted bilayer graphene as a powerful enabling platform for exploration of new and exotic physical phenomena, including quantum valley Hall effects and quantum anomalous Hall effects. △ Less

Submitted 9 October, 2019; v1 submitted 11 May, 2019; originally announced May 2019.

Comments: 7 pages, 4 figures

Experimental Studies of Two-dimensional Laminar Jet Flows in Freely Suspended Liquid Crystal Films

Authors: Kyle R. Ferguson, Evan Dutch, Zhiyuan Qi, Adam Green, Carlos Alas, Corrina Briggs, Cheol Soo Park, Matthew A. Glaser, Joseph E. Maclennan, Noel A. Clark

Abstract: Two dimensional (2D) laminar jet-----a stream of fluid that projected into a surrounding medium with the flow confined in 2D-----has both theoretical and experimental significance. We carried out 2D laminar jet experiments in freely suspended liquid crystal films (FSLCFs) of nanometers thick and centimeters in size, in which individual molecules are confined to single layers thus enable film flows… ▽ More Two dimensional (2D) laminar jet-----a stream of fluid that projected into a surrounding medium with the flow confined in 2D-----has both theoretical and experimental significance. We carried out 2D laminar jet experiments in freely suspended liquid crystal films (FSLCFs) of nanometers thick and centimeters in size, in which individual molecules are confined to single layers thus enable film flows with two degrees of freedom. The experimental observations are found in good agreement with the classic 2D laminar jet theory of ideal cases that assume no external coupling effects, even in fact there exist strong coupling force from the ambient air. We further investigated this air coupling effect in computer simulations, with the results indicated air has little influence on the velocity maps of flow near the nozzle. This astonishing results could be intuitively understood by considering 2D incompressibility of the films. This experiment, together with a series of our previous experiments, show for a wide range of Reynolds number, FSLCFs are excellent testing beds for 2D hydrodynamics. △ Less

Submitted 6 August, 2018; originally announced August 2018.

Comments: 6 pages, 8 figures

Controlled-Z gate for transmon qubits coupled by semiconductor junctions

Authors: Zhenyi Qi, Hong-Yi Xie, Javad Shabani, Vladimir E. Manucharyan, Alex Levchenko, Maxim G. Vavilov

Abstract: We analyze the coupling of two qubits via an epitaxial semiconducting junction. In particular, we consider three configurations that include pairs of transmons or gatemons as well as gatemon-like two qubits formed by an epitaxial four-terminal junction. These three configurations provide an electrical control of the interaction between the qubits by applying voltage to a metallic gate near the sem… ▽ More We analyze the coupling of two qubits via an epitaxial semiconducting junction. In particular, we consider three configurations that include pairs of transmons or gatemons as well as gatemon-like two qubits formed by an epitaxial four-terminal junction. These three configurations provide an electrical control of the interaction between the qubits by applying voltage to a metallic gate near the semiconductor junction and can be utilized to naturally realize a controlled-Z gate (CZ). We calculate the fidelity and timing for such CZ gate. We demonstrate that in the absence of decoherence, the CZ gate can be performed under $50\ {\rm ns}$ with gate error below $10^{-4}$. △ Less

Submitted 12 January, 2018; originally announced January 2018.

Comments: 12 pages, 12 figures

Journal ref: Phys. Rev. B 97, 134518 (2018)

Effects of charge noise on a pulse-gated singlet-triplet $S-T_-$ qubit

Authors: Zhenyi Qi, X. Wu, D. R. Ward, J. R. Prance, Dohun Kim, John King Gamble, R. T. Mohr, Zhan Shi, D. E. Savage, M. G. Lagally, M. A. Eriksson, Mark Friesen, S. N. Coppersmith, M. G. Vavilov

Abstract: We study the dynamics of a pulse-gated semiconductor double quantum dot qubit. In our experiments, the qubit coherence times are relatively long, but the visibility of the quantum oscillations is low. We show that these observations are consistent with a theory that incorporates decoherence arising from charge noise that gives rise to detuning fluctuations of the double dot. Because effects from c… ▽ More We study the dynamics of a pulse-gated semiconductor double quantum dot qubit. In our experiments, the qubit coherence times are relatively long, but the visibility of the quantum oscillations is low. We show that these observations are consistent with a theory that incorporates decoherence arising from charge noise that gives rise to detuning fluctuations of the double dot. Because effects from charge noise are largest near the singlet-triplet avoided level crossing, the visibility of the oscillations are low when the singlet-triplet avoided level crossing occurs in the vicinity of the charge degeneracy point crossed during the manipulation, but there is only modest dephasing at the large detuning value at which the quantum phase accumulates. This theory agrees well with experimental data and predicts that the visibility can be increased greatly by appropriate tuning of the interdot tunneling rate. △ Less

Submitted 15 June, 2017; v1 submitted 24 January, 2017; originally announced January 2017.

Journal ref: Phys. Rev. B 96, 115305 (2017)

Graphene kirigami as a platform for stretchable and tunable quantum dot arrays

Authors: D. A. Bahamon, Zenan Qi, Harold. S. Park, Vitor M. Pereira, David K. Campbell

Abstract: The quantum transport properties of a graphene kirigami similar to those studied in recent experiments are calculated in the regime of elastic, reversible deformations. Our results show that, at low electronic densities, the conductance profile of such structures replicates that of a system of coupled quantum dots, characterized by a sequence of minibands and stop-gaps. The conductance and I-V cur… ▽ More The quantum transport properties of a graphene kirigami similar to those studied in recent experiments are calculated in the regime of elastic, reversible deformations. Our results show that, at low electronic densities, the conductance profile of such structures replicates that of a system of coupled quantum dots, characterized by a sequence of minibands and stop-gaps. The conductance and I-V curves have different characteristics in the distinct stages of elastic deformation that characterize the elongation of these structures. Notably, the effective coupling between localized states is strongly reduced in the small elongation stage, whereas in the large elongation regime the development of strong, localized pseudomagnetic field barriers can reinforce the coupling and reestablish resonant tunneling across the kirigami. This provides an interesting example of interplay between geometry and pseudomagnetic field-induced confinement. The alternating miniband and stop-gaps in the transmission lead to I-V characteristics with negative differential conductance in well defined energy/doping ranges. These effects should be stable in a realistic scenario that includes edge roughness and Coulomb interactions, as these are expected to further promote localization of states at low energies in narrow segments of graphene nanostructures. △ Less

Submitted 7 June, 2016; v1 submitted 10 April, 2016; originally announced April 2016.

Comments: 10 pages, 10 figures

Journal ref: Phys. Rev. B 93, 235408 (2016)

Highly Stretchable MoS$_2$ Kirigami

Authors: Paul Z. Hanakata, Zenan Qi, David K. Campbell, Harold S. Park

Abstract: We report the results of classical molecular dynamics simulations focused on studying the mechanical properties of MoS$_{2}$ kirigami. Several different kirigami structures were studied based upon two simple non-dimensional parameters, which are related to the density of cuts, as well as the ratio of the overlapping cut length to the nanoribbon length. Our key finding is significant enhancements i… ▽ More We report the results of classical molecular dynamics simulations focused on studying the mechanical properties of MoS$_{2}$ kirigami. Several different kirigami structures were studied based upon two simple non-dimensional parameters, which are related to the density of cuts, as well as the ratio of the overlapping cut length to the nanoribbon length. Our key finding is significant enhancements in tensile yield (by a factor of four) and fracture strains (by a factor of six) as compared to pristine MoS$_{2}$ nanoribbons. These results in conjunction with recent results on graphene suggest that the kirigami approach may be a generally useful one for enhancing the ductility of two-dimensional nanomaterials. △ Less

Submitted 17 December, 2015; v1 submitted 9 November, 2015; originally announced November 2015.

Journal ref: Nanoscale, 2016, 8, 458-463

Experimental Realization of an Incompressible Newtonian Fluid in Two Dimensions

Authors: Zhiyuan Qi, Cheol Soo Park, Matthew A. Glaser, Joseph E. Maclennan, Noel A. Clark

Abstract: The Brownian diffusion of micron-scale inclusions in freely suspended smectic A liquid crystal films a few nanometers thick and several millimeters in diameter depends strongly on the air surrounding the film. Near atmospheric pressure, the three-dimensionally coupled film/gas system is well described by Hughes/Pailthorpe/White hydrodynamic theory but at lower pressure (p < 70 torr), the diffusion… ▽ More The Brownian diffusion of micron-scale inclusions in freely suspended smectic A liquid crystal films a few nanometers thick and several millimeters in diameter depends strongly on the air surrounding the film. Near atmospheric pressure, the three-dimensionally coupled film/gas system is well described by Hughes/Pailthorpe/White hydrodynamic theory but at lower pressure (p < 70 torr), the diffusion coefficient increases substantially, tending in high vacuum toward the two-dimensional limit where it is determined by film size. In the absence of air, the films are found to be a nearly ideal physical realization of a two-dimensional, incompressible Newtonian fluid. △ Less

Submitted 22 May, 2015; originally announced May 2015.

Comments: 5 pages, 3 figures

Conductance signatures of electron confinement induced by strained nanobubbles in graphene

Authors: D. A. Bahamon, Zenan Qi, Harold S. Park, Vitor M. Pereira, David K. Campbell

Abstract: We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of states, and current density of zigzag or armchair graphene nanoribbons are modified by the presence of a nanobubble. In particular, we establish that low-energy elect… ▽ More We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of states, and current density of zigzag or armchair graphene nanoribbons are modified by the presence of a nanobubble. In particular, we establish that low-energy electrons can be confined in the vicinity or within the nanobubbles by the delicate interplay between the pseudomagnetic field pattern created by the shape of the bubble, mode mixing, and substrate interaction. The coupling between confined evanescent states and propagating modes can be enhanced under different clamping conditions, which translates into Fano resonances in the conductance traces. △ Less

Submitted 26 September, 2015; v1 submitted 29 March, 2015; originally announced March 2015.

Comments: 13 pages, 8 figures

Journal ref: Nanoscale, 2015,7, 15300-15309

Coupling Tension and Shear for Highly Sensitive Graphene-Based Strain Sensors

Authors: Zenan Qi, Jian Zhang, Guiping Zhang, Harold S. Park

Abstract: We report, based on its variation in electronic transport to coupled tension and shear deformation, a highly sensitive graphene-based strain sensor consisting of an armchair graphene nanoribbon (AGNR) between metallic contacts. As the nominal strain at any direction increases from 2.5 to 10%, the conductance decreases, particularly when the system changes from the electrically neutral region. At f… ▽ More We report, based on its variation in electronic transport to coupled tension and shear deformation, a highly sensitive graphene-based strain sensor consisting of an armchair graphene nanoribbon (AGNR) between metallic contacts. As the nominal strain at any direction increases from 2.5 to 10%, the conductance decreases, particularly when the system changes from the electrically neutral region. At finite bias voltage, both the raw conductance and the relative proportion of the conductance depends smoothly on the gate voltage with negligible fluctuations, which is in contrast to that of pristine graphene. Specifically, when the nominal strain is 10% and the angle varies from 0 degree to 90 degree, the relative proportion of the conductance changes from 60 to 90%. △ Less

Submitted 26 August, 2015; v1 submitted 21 February, 2015; originally announced February 2015.

Comments: 4 pages, 3 figures

Journal ref: 2D Materials 2 (2015) 035002

Highly Deformable Graphene Kirigami

Authors: Zenan Qi, Harold S. Park, David K. Campbell

Abstract: Graphene's exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa) have been exploited for various structural applications. However, graphene is also known to be quite brittle, with experimentally-measured tensile fracture strains that do not exceed a few percent. In this work, we introduce the notion of graphene kirigami, where concepts that have be… ▽ More Graphene's exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa) have been exploited for various structural applications. However, graphene is also known to be quite brittle, with experimentally-measured tensile fracture strains that do not exceed a few percent. In this work, we introduce the notion of graphene kirigami, where concepts that have been used almost exclusively for macroscale structures are applied to dramatically enhance the stretchability of both zigzag and armchair graphene. Specifically, we show using classical molecular dynamics simulations that the yield and fracture strains of graphene can be enhanced by about a factor of three using kirigami as compared to standard monolayer graphene. This enhanced ductility in graphene should open up interesting opportunities not only mechanically, but also in coupling to graphene's electronic behavior. △ Less

Submitted 30 July, 2014; originally announced July 2014.

Comments: 5 pages, 7 figures

Journal ref: Phys. Rev. B 90, 245437 (2014)

Pseudomagnetic fields in graphene nanobubbles of constrained geometry: A molecular dynamics study

Authors: Zenan Qi, Alexander L. Kitt, Harold S. Park, Vitor M. Pereira, David K. Campbell, A. H. Castro Neto

Abstract: Analysis of the strain-induced pseudomagnetic fields (PMFs) generated in graphene nanobulges under three different substrate scenarios shows that, in addition to the shape, the graphene-substrate interaction can crucially determine the overall distribution and magnitude of strain and those fields, in and outside the bulge. We utilize a combination of classical molecular dynamics, continuum mechani… ▽ More Analysis of the strain-induced pseudomagnetic fields (PMFs) generated in graphene nanobulges under three different substrate scenarios shows that, in addition to the shape, the graphene-substrate interaction can crucially determine the overall distribution and magnitude of strain and those fields, in and outside the bulge. We utilize a combination of classical molecular dynamics, continuum mechanics, and tight-binding electronic structure calculations as an unbiased means of studying pressure-induced deformations and the resulting PMF in graphene nanobubbles of various geometries. The interplay among substrate aperture geometry, lattice orientation, internal gas pressure, and substrate type is analyzed in view of strain-engineered graphene nanostructures capable of confining and/or guiding electrons at low energies. Except in highly anisotropic geometries, the magnitude of the PMF is generally significant only near the boundaries of the aperture and rapidly decays towards the center because under gas pressure at the scales considered here there is considerable bending at the edges and the central region displays nearly isotropic strain. When the deflection lead to sharp bends at the edges, curvature and the tilting of the $p_z$ orbitals cannot be ignored and contributes substantially to the total field. The strong and localized nature of the PMF at the boundaries and its polarity-changing profile can be exploited to trap electrons inside the bubble or of guiding them in channel-like geometries defined by edges. However, we establish that slippage of graphene against the substrate is an important factor in determining the degree of concentration of PMFs in or around the bulge since it can lead to considerable softening of the strain gradients there. The nature of the substrate emerges thus as a decisive factor determining the effectiveness of nanoscale PMFs tailoring in graphene. △ Less

Submitted 16 September, 2014; v1 submitted 4 June, 2014; originally announced June 2014.

Comments: 20 pages, 20 figures including appendices, references updated

Journal ref: Phys. Rev. B 90, 125419 (2014)

Mutual diffusion of inclusions in freely-suspended smectic liquid crystal films

Authors: Zhiyuan Qi, Zoom Hoang Nguyen, Cheol Soo Park, Matthew A. Glaser, Joseph E. Maclennan, Noel A. Clark, Tatiana Kuriabova, Thomas R. Powers

Abstract: We study experimentally and theoretically the hydrodynamic interaction of pairs of circular inclusions in two-dimensional, fluid smectic membranes suspended in air. By analyzing their Brownian motion, we find that the radial mutual mobilities of identical inclusions are independent of their size but that the angular coupling becomes strongly size-dependent when their radius exceeds a characteristi… ▽ More We study experimentally and theoretically the hydrodynamic interaction of pairs of circular inclusions in two-dimensional, fluid smectic membranes suspended in air. By analyzing their Brownian motion, we find that the radial mutual mobilities of identical inclusions are independent of their size but that the angular coupling becomes strongly size-dependent when their radius exceeds a characteristic hydrodynamic length. The observed dependence of the mutual mobilities on inclusion size is described well for arbitrary separations by a model that generalizes the Levine/MacKintosh theory of point-force response functions and uses a boundary-element approach to calculate the mobility matrix. △ Less

Submitted 9 January, 2014; originally announced January 2014.

Journal ref: Phys. Rev. Lett. 113, 128304 (2014)

Density functional theory calculation of edge stresses in monolayer MoS$_2$

Authors: Zenan Qi, Penghui Cao, Harold S. Park

Abstract: We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS$_{2}$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS$_{2}$ nanoribbons are found to be tensile, indicating that their lowest energy configuration is one of compression in which Mo-S bond lengths are shorter than those in… ▽ More We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS$_{2}$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS$_{2}$ nanoribbons are found to be tensile, indicating that their lowest energy configuration is one of compression in which Mo-S bond lengths are shorter than those in a bulk, periodic MoS$_{2}$ monolayer. The edge energy and edge stress is found to converge for both chiralities for nanoribbon widths larger than about 1 nm. △ Less

Submitted 24 October, 2013; originally announced October 2013.

Comments: 10 pages, 4 figures

Journal ref: J. Appl. Phys. 114, 163508 (2013)

FPU physics with nanomechanical graphene resonators: intrinsic relaxation and thermalization from flexural mode coupling

Authors: Daniel Midtvedt, Zenan Qi, Alexander Croy, Harold S. Park, Andreas Isacsson

Abstract: Thermalization in nonlinear systems is a central concept in statistical mechanics and has been extensively studied theoretically since the seminal work of Fermi, Pasta and Ulam (FPU). Using molecular dynamics and continuum modeling of a ring-down setup, we show that thermalization due to nonlinear mode coupling intrinsically limits the quality factor of nanomechanical graphene drums and turns them… ▽ More Thermalization in nonlinear systems is a central concept in statistical mechanics and has been extensively studied theoretically since the seminal work of Fermi, Pasta and Ulam (FPU). Using molecular dynamics and continuum modeling of a ring-down setup, we show that thermalization due to nonlinear mode coupling intrinsically limits the quality factor of nanomechanical graphene drums and turns them into potential test beds for FPU physics. We find the thermalization rate $Γ$ to be independent of radius and scaling as $Γ\sim T^*/ε_{\rm pre}^2$, where $T^*$ and $ε_{\rm pre}$ are effective resonator temperature and prestrain. △ Less

Submitted 7 April, 2014; v1 submitted 6 September, 2013; originally announced September 2013.

Journal ref: Phys. Rev. Lett. 112, 145503 (2014)

Elastic Bending Modulus of Single-Layer Molybdenum Disulphide (MoS2): Finite Thickness Effect

Authors: Jin-Wu Jiang, Zenan Qi, Harold S. Park, Timon Rabczuk

Abstract: We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elas… ▽ More We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory with experimentally obtained values for the elastic constants of SLMoS2. This increase in bending modulus as compared to monolayer graphene is attributed, through our analytic expression, to the finite thickness of SLMoS2. Specifically, while each monolayer of S atoms contributes 1.75 eV to the bending modulus, which is similar to the 1.4 eV bending modulus of monolayer graphene, the additional pairwise and angular interactions between out of plane Mo and S atoms contribute 5.84 eV to the bending modulus of SLMoS2. △ Less

Submitted 13 August, 2013; v1 submitted 29 July, 2013; originally announced July 2013.

Comments: 2 figures

Journal ref: Nanotechnology 24, 435705 (2013)

Resonant tunneling in graphene pseudomagnetic quantum dots

Authors: Zenan Qi, D. A. Bahamon, Vitor M. Pereira, Harold S. Park, D. K. Campbell, A. H. Castro Neto

Abstract: Realistic relaxed configurations of triaxially strained graphene quantum dots are obtained from unbiased atomistic mechanical simulations. The local electronic structure and quantum transport characteristics of y-junctions based on such dots are studied, revealing that the quasi-uniform pseudomagnetic field induced by strain restricts transport to Landau level- and edge state-assisted resonant tun… ▽ More Realistic relaxed configurations of triaxially strained graphene quantum dots are obtained from unbiased atomistic mechanical simulations. The local electronic structure and quantum transport characteristics of y-junctions based on such dots are studied, revealing that the quasi-uniform pseudomagnetic field induced by strain restricts transport to Landau level- and edge state-assisted resonant tunneling. Valley degeneracy is broken in the presence of an external field, allowing the selective filtering of the valley and chirality of the states assisting in the resonant tunneling. Asymmetric strain conditions can be explored to select the exit channel of the y-junction. △ Less

Submitted 19 June, 2013; originally announced June 2013.

Comments: Manuscript text and supporting information

Journal ref: Nano Lett. 13, 2692 (2013)

A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons

Authors: Zenan Qi, Fengpeng Zhao, Xiaozhou Zhou, Zehui Sun, Harold S Park, Hengan Wu

Abstract: Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings. First, we demonstrate that complete, elongated, and stable MACCs with fracture strains exceeding 100% can be formed from both ultranarrow armchair and zigzag GNRs. S… ▽ More Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings. First, we demonstrate that complete, elongated, and stable MACCs with fracture strains exceeding 100% can be formed from both ultranarrow armchair and zigzag GNRs. Second, we demonstrate that the deformation processes leading to the MACCs have strong chirality dependence. Specifically, armchair GNRs first form DNA-like chains, then develop into monatomic chains by passing through an intermediate configuration in which monatomic chain sections are separated by two-atom attachments. In contrast, zigzag GNRs form rope-ladder-like chains through a process in which the carbon hexagons are first elongated into rectangles; these rectangles eventually coalesce into monatomic chains through a novel triangle-pentagon deformation structure under further tensile deformation. Finally, we show that the width of GNRs plays an important role in the formation of MACCs, and that the ultranarrow GNRs facilitate the formation of full MACCs. The present work should be of considerable interest due to the experimentally demonstrated feasibility of using narrow GNRs to fabricate novel nanoelectronic components based upon monatomic chains of carbon atoms. △ Less

Submitted 9 April, 2012; originally announced April 2012.

Comments: 11 pages, 6 figures, Nanotechnology accepted version

Journal ref: Nanotechnology 2010, 21, 265702

Intrinsic Energy Dissipation in CVD-Grown Graphene Nanoresonators

Authors: Zenan Qi, Harold S. Park

Abstract: We utilize classical molecular dynamics to study the the quality (Q)-factors of monolayer CVD-grown graphene nanoresonators. In particular, we focus on the effects of intrinsic grain boundaries of different orientations, which result from the CVD growth process, on the Q-factors. For a range of misorientations orientation angles that are consistent with those seen experimentally in CVD-grown graph… ▽ More We utilize classical molecular dynamics to study the the quality (Q)-factors of monolayer CVD-grown graphene nanoresonators. In particular, we focus on the effects of intrinsic grain boundaries of different orientations, which result from the CVD growth process, on the Q-factors. For a range of misorientations orientation angles that are consistent with those seen experimentally in CVD-grown graphene, i.e. 0$^{\circ}$ to $\sim20^{\circ}$, we find that the Q-factors for graphene with intrinsic grain boundaries are 1-2 orders of magnitude smaller than that of pristine monolayer graphene. We find that the Q-factor degradation is strongly influenced by both the symmetry and structure of the 5-7 defect pairs that occur at the grain boundary. Because of this, we also demonstrate that find the Q-factors CVD-grown graphene can be significantly elevated, and approach that of pristine graphene, through application of modest (1%) tensile strain. △ Less

Submitted 6 April, 2012; originally announced April 2012.

Comments: 6 pages, 10 figures

Journal ref: Nanoscale, 2012,4, 3460-3465