arXiv subjects

Chunhao Guo

Publications and source records attributed to Chunhao Guo.

7 recordsLinked to original sources

arXiv2026

Spin lifetime anisotropy in graphene induced by the SiO2 interface

Understanding how common dielectric substrates influence the spin transport properties of graphene is essential for advancing graphene-based spintronic technologies. Here we use a comprehensive set of numerical simulations to reveal how a SiO$_2$ substrate modifies the spin texture and governs spin relaxation in graphene. Using first-principles density matrix dynamics simulations, as well as tight-binding (TB) transport simulations, we quantify the effects of electron-phonon scattering, impurity scattering, and electrostatic disorder on the spin relaxation process. We find that a 2D SiO$_2$ substrate induces a predominantly Rashba-type helical spin texture in graphene, leading to a spin lifetime anisotropy of 1/2. Meanwhile, bulk SiO$_2$ breaks in-plane symmetry in graphene, leading to anisotropic in-plane and out-of-plane components in the spin texture, which we capture with a newly-developed TB model of graphene. Transport simulations under realistic disorder conditions reveal a spin lifetime anisotropy between 0.5 and 1, similar to what is seen in measurements of graphene spin valves on a SiO$_2$ substrate. Our results reveal a more complex picture of spin relaxation at the ubiquitous graphene/SiO$_2$ interface, beyond the standard Rashba model, providing critical insight for interpreting experiments and guiding substrate engineering for graphene spintronics.

cond-mat.mes-hall↗

arXiv2026

Lee-Yang Zeros and Pseudocritical Drift in J-Q N\'eel-VBS Transitions

Square-lattice J-Q models provide a sign-problem-free setting for probing the quantum phase transition between N\'eel antiferromagnet and columnar valence-bond solid. We analyze this transition through the scaling of Lee-Yang zeros, computed within stochastic series expansion quantum Monte Carlo by reweighting configurations sampled near criticality in the presence of complex source fields. Benchmark studies of the dimerized Heisenberg model and the checkerboard J-Q model validate the method, yielding stable O(3) critical scaling in the former and clear spacetime-volume scaling in the latter, as expected for a first-order transition. Applying the same analysis to the J-Q models, we find a pronounced and systematic drift of the leading-zero scaling with increasing system size, consistent with an extended pseudocritical regime. The Lee-Yang scaling implies an effective scaling dimension of the SO(5) order-parameter field that decreases with size and is consistent with vanishing in the thermodynamic limit. Such behavior lies below the scalar unitarity bound of any unitary relativistic conformal field theory in 2+1 dimensions and enforces inverse spacetime-volume scaling of the zeros, the hallmark of a first-order transition. These results support a weakly first-order interpretation of the N\'eel-VBS transition and establish finite-size Lee-Yang zeros as a sensitive, symmetry-resolved diagnostic of pseudocriticality and transition order in the J-Q family.

cond-mat.str-el↗

arXiv2026

Universal and non-universal contributions of entanglement under different bipartitions

Entanglement entropy (EE) is a fundamental probe of quantum phases and critical phenomena, which was thought to reflect only bulk universality for a long time. Very recently, people realized that the microscopic geometry of the entanglement cut can induce distinct entanglement-edge modes, whose coupling to bulk critical fluctuations may alter the scaling of the EE. However, this perception is very qualitative and lacks quantitative consideration. Here, we investigate this problem through high-precision quantum Monte Carlo simulations combined with the analysis of scaling theory to build a quantitative understanding. By considering three distinct bipartitions corresponding to three surface criticality types, we reveal a striking dependence of the constant term {\gamma} on the microscopic cut at the quantum critical point. Notably, cuts that generate extra gapless edge modes yield a sign reversal in {\gamma} compared to those producing gapped edges. We explain this behavior via a modified scaling form that incorporates contributions from both bulk and surface critical modes. Furthermore, we demonstrate that the derivative of EE robustly extracts the bulk critical point and exponent {\nu} regardless of the cut geometry, providing a reliable diagnostic of bulk universality in the presence of strong surface effects. Our work for the first time establishes a direct quantitative connection between surface criticality and entanglement scaling, challenging the conventional view that EE solely reflects bulk properties and offering a refined framework for interpreting entanglement in systems with boundary-sensitive criticality.

cond-mat.str-el↗

arXiv2025

Phonon-Assisted Radiative Lifetimes and Exciton Dynamics from First Principles

Exciton-phonon interactions play a fundamental role in phonon-assisted radiative recombination and exciton dynamics in solids. In this work, we present a first-principles framework for computing phonon-assisted radiative lifetimes and exciton dynamics at finite temperatures. Starting from the solution of the Bethe-Salpeter equation, we construct an effective excitonic Hamiltonian that incorporates both exciton-photon and exciton-phonon interactions. Phonon-assisted radiative lifetimes in anisotropic media are evaluated using time-dependent second-order perturbation theory. We further analyze the temperature and phonon-mode dependence of phonon-assisted radiative lifetime and compare our results with available experimental data. We explain the nonmonotonic temperature dependence of the phonon-assisted radiative lifetime by different mechanisms at low and high-temperature regimes. Finally, we perform real-time exciton relaxation at the diagonal approximation of Lindbladian dynamics for time-resolved exciton occupation, providing insights into ultrafast thermalization and scattering pathways. Our ab-initio theory offers a detailed microscopic understanding of phonon-mediated exciton relaxation and recombination processes, and provides in-depth perspectives on phonon-assisted many-body interactions and their influence on optical properties for light-emitting and optoelectronic applications.

cond-mat.mtrl-sci↗

arXiv2023

Effect of Environmental Screening and Strain on Optoelectronic Properties of Two-Dimensional Quantum Defects

Point defects in hexagonal boron nitride (hBN) are promising candidates as single-photon emitters (SPEs) in nanophotonics and quantum information applications. The precise control of SPEs requires in-depth understanding of their optoelectronic properties. However, how the surrounding environment of host materials, including number of layers, substrates, and strain, influences SPEs has not been fully understood. In this work, we study the dielectric screening effect due to the number of layers and substrates, and the strain effect on the optical properties of carbon dimer and nitrogen vacancy defects in hBN from first-principles many-body perturbation theory. We report that the environmental screening causes lowering of the GW gap and exciton binding energy, leading to nearly constant optical excitation energy and exciton radiative lifetime. We explain the results with an analytical model starting from the BSE Hamiltonian with Wannier basis. We also show that optical properties of quantum defects are largely tunable by strain with highly anisotropic response, in good agreement with experimental measurements. Our work clarifies the effect of environmental screening and strain on optoelectronic properties of quantum defects in two-dimensional insulators, facilitating future applications of SPEs and spin qubits in low-dimensional systems.

cond-mat.mtrl-sci↗

arXiv2021

Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials

Substrates have strong effects on optoelectronic properties of two-dimensional (2D) materials, which have emerged as promising platforms for exotic physical phenomena and outstanding applications. To reliably interpret experimental results and predict such effects at 2D interfaces, theoretical methods accurately describing electron correlation and electron-hole interaction such as first-principles many-body perturbation theory are necessary. In our previous work [Phys. Rev. B 102, 205113(2020)], we developed the reciprocal-space linear interpolation method that can take into account the effects of substrate screening for arbitrarily lattice-mismatched interfaces at the GW level of approximation. In this work, we apply this method to examine the substrate effect on excitonic excitation and recombination of 2D materials by solving the Bethe-Salpeter equation. We predict the nonrigid shift of 1s and 2s excitonic peaks due to substrate screening, in excellent agreements with experiments. We then reveal its underlying physical mechanism through 2D hydrogen model and the linear relation between quasiparticle gaps and exciton binding energies when varying the substrate screening. At the end, we calculate the exciton radiative lifetime of monolayer hexagonal boron nitride with various substrates at zero and room temperature, as well as the one of WS2 where we obtain good agreement with experimental lifetime. Our work answers important questions of substrate effects on excitonic properties of 2D interfaces.

cond-mat.mtrl-sci↗

arXiv2020

Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch

Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials, several theoretical methods have been proposed previously, but only applicable to interfaces of two systems' lattice constants with certain integer proportion. In this work, we analytically showed the equivalence and distinction among different approximate methods for substrate dielectric matrices. We evaluated the accuracy of these methods, by applying them to calculate quasi-particle energies of hexagonal boron nitride interface systems (heterojunctions and bilayers), and compared with explicit interface calculations. Most importantly, we developed an efficient and accurate interpolation technique for dielectric matrices that made quasiparticle energy calculations possible for arbitrarily mismatched interfaces, which is extremely important for practical applications.

cond-mat.mtrl-sci↗