1.6k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Chinese Academy of SciencesCN196 papers
- Beijing Normal UniversityCN148 papers
- University of Science and Technology of ChinaCN128 papers
- Lanzhou UniversityCN95 papers
- Zhejiang UniversityCN90 papers
- Tsinghua UniversityCN76 papers
- University of LisbonPT75 papers
- Centre National de la Recherche ScientifiqueFR74 papers
- University of Chinese Academy of SciencesCN73 papers
- Institute of PhysicsPL66 papers
- Institute of Theoretical PhysicsCN65 papers
- China Academy of Engineering PhysicsCN63 papers
96 papers · 1 filter
Two-dimensional Intrinsic Janus Structures: Design Principle and Anomalous Nonlinear Optics
Yang Li, Chengzhi Wu, Xuelian Sun +5
Two-dimensional Janus structures have garnered rapidly growing attention across multidisciplinary fields. However, despite extensive theoretical and experimental efforts, a princip…
Effect of Concentration Fluctuations on Material Properties of Disordered Alloys
Han-Pu Liang, Chuan-Nan Li, Xin-Ru Tang +4
Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculat…
Electronic Correlations Control Interlayer Coupling and Magnetic Transition in MnBiTe/MnBr Heterostructure
Yuanhao Zhu, Xixi Yuan, Ying Zhao +3
Bulk MnBiTe (MBT) is an intrinsic antiferromagnetic topological insulator. However, its low Néel temperature of severely restricts its practical appli…
Unified description of thermal and nonthermal hot carriers in plasmonic photocatalysis
Yu Chen, Shengxiang Wu, Shiwu Gao
The damping of surface plasmons generates hot carriers, which holds promise for photoelectric conversion and photocatalysis. Recent studies have revealed the nonequilibrium charact…
Electronic properties of nickelate superconductor R3Ni2O7 with oxygen vacancies
Xuelei Sui, Xiangru Han, Xiaojun Chen +3
The discovery of superconductivity in La3Ni2O7 has attracted significant research interest in the field of nickelate superconductors. Despite extensive studies on pristine La3Ni2O7…
Understanding spin textures in PT-broken systems through universal symmetry-constrained rules
Wei Tan, Jianfeng Wang, Yang Li +1
The current understanding of spin-polarization phenomena in crystals relies heavily on the development of specific k.p Hamiltonians. A more fundamental and symmetry-driven understa…
A composite ansatz for the calculation of dynamical structure factor
Yupei Zhang, Chongjie Mo, Ping Zhang +1
We propose an ansatz without adjustable parameters for the calculation of dynamical structure factor. The ansatz combines quasi-particle Green's function, especially the contributi…
Giant Bulk Electro-photovoltaic Effect in Hetero-nodal-line Systems
Xiao Jiang, Lei Kang, Jianfeng Wang +1
Realization of giant and continuously tunable second-order photocurrent is desired for many nonlinear optical (NLO) and optoelectronic applications, which remains to be a great cha…
Electronic Correlation-driven Exotic Quantum Phase Transitions in Infinite-layer Manganese Oxide
Heng Jin, Bing Huang
Despite the intensive interest in copper- and nickel-based superconductivity in infinite-layer structures, the physical properties of many other infinite-layer transition-metal oxi…
A Self-Adaptive First-Principles Approach for Magnetic Excited States
Zefeng Cai, Ke Wang, Yong Xu +2
The profound impact of excited magnetic states on the intricate interplay between electron and lattice behaviors in magnetic materials is a topic of great interest. Unfortunately,…
Generating Two-dimensional Ferromagnetic Charge Density Waves via External Fields
Heng Jin, Jiabin Chen, Yang Li +2
Two-dimensional (2D) ferromagnetic charge density wave (CDW), an exotic quantum state for exploring the intertwining effect between correlated charge and spin orders in 2D limit, h…
Effective Lifetime of Non-Equilibrium Carriers in Semiconductors from Non-Adiabatic Molecular Dynamics Simulations
Shanshan Wang, Menglin Huang, Yu-Ning Wu +6
The lifetime of non-equilibrium electrons and holes in semiconductors is crucial for solar cell and optoelectronic applications. Non-adiabatic molecular dynamics (NAMD) simulations…
Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers
Bin Shao, Xiao Jiang, Jan Berges +2
The interlayer hybridization (IH) of van der Waals (vdW) materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions () in real space.…
Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors
Shuang Qiao, Yu-Ning Wu, Xiaolan Yan +3
Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that de…
The Phonon Quasiparticle Approach for Anharmonic Properties of Solids
Zhen Zhang, Dong-Bo Zhang, Tao Sun +1
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharm…
Cycle deformation enabled controllable mechanical polarity of bulk metallic glasses
Bao-Shuang Shang, Wei-Hua Wang, Peng-Fei Guan
Tuning anisotropy in bulk metallic glasses, ideally isotropic, is of practical interest in optimizing properties and of fundamental interest in understanding the amorphous structur…
Achieving adjustable elasticity with non-affine to affine transition
Xiangying Shen, Chenchao Fang, Zhipeng Jin +7
For various engineering and industrial applications it is desirable to realize mechanical systems with broadly adjustable elasticity to respond flexibly to the external environment…
Excited-state band structure mapping
M. Puppin, C. W. Nicholson, C. Monney +10
Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it r…
Giant Inverse Rashba-Edelstein Effect: Application to Monolayer OsBi
Rui Song, Ning Hao, Ping Zhang
We propose that the hybridization between two sets of Rashba bands can lead to an unconventional topology where the two Fermi circles from different bands own in-plane helical spin…
Ultralow thermal conductivity in two-dimensional MoO
Zhen Tong, Traian Dumitrică, Thomas Frauenheim
Monolayer molybdenum trioxide (MoO) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transpor…
Unified First-Principles Study of the Anomalous Hall Effect Based on Exact Muffin-Tin Orbitals
Lei Wang, Tai Min, Ke Xia
Based on the exact muffin-tin orbitals (EMTOs), we developed a first-principles method to calculate the current operators and investigated the anomalous Hall effect in bcc Fe as an…
Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride
E. Khorasani, T. Frauenheim, B. Aradi +1
Nitrogen interstitials (N) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n-type and N-rich conditions. Using an optim…
Optical phonon contribution to the thermal conductivity of a quantum paraelectric
Pankaj Bhalla, Nabyendu Das
Motivated by recent experimental findings, we study the contribution of a quantum critical optical phonon branch to the thermal conductivity of a paraelectric system. We consider t…
Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles
Lei Kang, Pifu Gong, Zheshuai Lin +1
Following our ab initio nonlinear optical (NLO) materials design guidelines, in this Letter, we discovered a novel type of structure to realize potential deep-ultraviolet (DUV) NLO…