A5103139562- Quantum and electron transport phenomena
- Graphene research and applications
- 2D Materials and Applications
- Electronic and Structural Properties of Oxides
- Diamond and Carbon-based Materials Research
- Perovskite Materials and Applications
- Molecular Junctions and Nanostructures
- Topological Materials and Phenomena
- Advancements in Battery Materials
- ZnO doping and properties
- Nanowire Synthesis and Applications
- Advanced Condensed Matter Physics
- Semiconductor Quantum Structures and Devices
- Extraction and Separation Processes
- Thermal properties of materials
- Metal Extraction and Bioleaching
- Crystallography and Radiation Phenomena
- Recycling and Waste Management Techniques
- Magnetic and transport properties of perovskites and related materials
- Semiconductor materials and devices
- Surface and Thin Film Phenomena
- GaN-based semiconductor devices and materials
- Physics of Superconductivity and Magnetism
- MXene and MAX Phase Materials
- Solid-state spectroscopy and crystallography
Hefei University of Technology
2023-2024
University of California, Santa Cruz
2019-2023
LMU Klinikum
2018
Ludwig-Maximilians-Universität München
2018
Nanjing University
2004
Abstract Spintronics in halide perovskites has drawn significant attention recent years, due to their highly tunable spin-orbit fields and intriguing interplay with lattice symmetry. Here, we perform first-principles calculations determine the spin relaxation time ( T 1 ) ensemble dephasing $${T}_{2}^{*}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mrow> <mml:mi>T</mml:mi> </mml:mrow> <mml:mn>2</mml:mn> <mml:mo>*</mml:mo> </mml:msubsup> </mml:math> a...
We compute the thermal conductivity and electrical resistivity of solid hcp Fe to pressures temperatures Earth's core. find significant contributions from electron-electron scattering, usually neglected at high in transition metals. Our calculations show a quasilinear relation between temperature for extreme pressures. obtain conductivities that are consistent with experiments considering reasonable error. The predicted is reduced previous estimates neglect scattering. estimated outer core...
Abstract Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic relaxation times. We present new, accurate universal first-principles methodology based on Lindbladian dynamics of density matrices calculate spin-phonon time solids arbitrary mixing crystal symmetry. This method describes contributions Elliott-Yafet D’yakonov-Perel’ mechanisms for systems without inversion...
Abstract Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials single-photon emitters or spin qubits, uncontrolled, undetermined chemical nature these quantum defects has been a roadblock to further development. Leveraging design extrinsic can circumvent persistent issues provide an ultimate solution. Here, we established complete theoretical framework accurately systematically in wide-bandgap 2D systems. With this approach, essential static...
The identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPEs) requires a deep understanding the underlying carrier recombination mechanisms. Yet, dominant mechanism at 2D has not been well understood, some outstanding questions remain: How do processes differ between 3D systems? What factors determine excellent SPEs room temperature? In order to address these questions, we developed first-principles methods accurately calculate...
Abstract Understanding substrate effects on spin dynamics and relaxation is of key importance for spin-based information technologies. However, the factors that determine such effects, in particular materials with strong spin-orbit coupling (SOC), have not been well understood. Here we performed first-principles real-time density-matrix simulations SOC electron-phonon electron-impurity scattering lifetimes ( τ s ) supported/free-standing germanene, a prototypical 2D Dirac material. We show...
Spin relaxation and decoherence is at the heart of spintronics spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin general solids including necessary scattering pathways capable for ns to ms simulation time are urgently needed. We present a first-principles real-time density-matrix approach based on Lindblad dynamics simulate ultrafast solid-state systems. Through complete descriptions pump, probe processes electron-phonon,...
Chiral crystals show promise for spintronic technologies on account of their high spin selectivity, which has led to significant recent interest in quantitative characterization and first-principles prediction spin-optoelectronics properties. Here, we outline a computational framework efficient ab initio calculations circular dichroism (CD) crystalline materials. We leverage direct orbital angular momentum quadrupole matrix element density-functional theory (DFT) Wannier interpolation...
Through first-principles real-time density-matrix (FPDM) dynamics simulations, we investigated spin relaxation due to electron-phonon and electron-impurity scatterings with spin-orbit coupling (SOC) in two-dimensional Dirac materials silicene germanene at finite temperatures. We discussed the applicability of conventional descriptions mechanisms by Elliott-Yafet (EY) D'yakonov-Perel' (DP) compared FPDM method, which is determined a complex interplay intrinsic SOC, external fields, scattering...
Substrates have strong effects on optoelectronic properties of two-dimensional (2D) materials, which emerged as promising platforms for exotic physical phenomena and outstanding applications. To reliably interpret experimental results predict such at 2D interfaces, theoretical methods accurately describing electron correlation electron-hole interaction first-principles many-body perturbation theory are necessary. In our previous work [Phys. Rev. B 102, 205113(2020)], we developed the...
Spin relaxation, dephasing, and diffusion are at the heart of spin-based information technology. Accurate theoretical approaches to simulate spin lifetimes (τs), determining how fast polarization phase will be lost, important understanding underlying mechanism these processes, invaluable in searching for promising candidates spintronic materials. Recently, we develop a first-principles real-time density-matrix (FPDM) approach dynamics general solid-state systems. Through complete...
Electrons in graphene are theoretically expected to retain spin states much longer than most materials, making a promising platform for spintronics and quantum information technologies. Here, we use first-principles density-matrix (FPDM) dynamics simulations show that interaction with electric fields substrates strongly enhance relaxation through scattering phonons. Consequently, the time at room temperature reduces from microseconds free-standing nanoseconds on hexagonal boron nitride (hBN)...
We present a general ab initio method based on Wannier functions using the covariant derivative for simulating photocurrent in solids. The is widely applicable to charge/spin dc and ac at any perturbation levels both semiconductors metals linearly circularly polarized light. This because theoretically complete (within relaxation-time approximation), that say, it includes all intraband, interband, their cross terms. Specifically second-order photocurrent, of following contributions---shift...
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 quasiparticle energies of 2D materials, several theoretical methods have been proposed previously, but only applicable interfaces two systems' lattice constants with certain integer proportion. this work, we analytically showed equivalence distinction among different approximate dielectric matrices....
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials single photon emitters or spin qubits, uncontrolled undetermined chemical nature these quantum defects has been a roadblock to further development. Leveraging design extrinsic can circumvent persistent issues provide an ultimate solution. Here we established complete theoretical framework accurately systematically in wide-bandgap 2D systems. With this approach, essential static dynamical...
We present a numerically efficient and accurate Multiple Scattering formalism, which is generalization of the method with truncated basis set [X. -G. Zhang W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to latter method, we keep phase shifts high angular momenta but apply approximations in elements scattering matrix subtraction unit product transition operator structure constant matrix. The detailed behaviour our formalism for different types calculations, where not full information...
Understanding spin relaxation in topological systems such as quantum spin-hall (QSH) insulator is critical for realizing coherent transport at high temperature. WTe$_{2}$, known a QSH with transition temperature of 100K, an important test-bed unveiling mechanism materials. In this work, we employ our recently-developed \emph{ab initio} density-matrix dynamics approach to investigate mechanism, and calculate lifetime diffusion length monolayer 1T'-WTe$_{2}$, finite under external electric...