156 citations · 848 across the 23 of their papers we have counts for
23 papers
Experimental Realization of the Topologically Nontrivial Phase in Monolayer SiTe
Xiaochun Huang, Lingxiao Zhao, Rui Xiong +4
The free-standing monolayer SiTe (ML-SiTe) has been theoretically predicted to host a room-temperature quantum spin Hall phase. However, its experimental realizatio…
Single-Layer Di-titanium oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor
Luo Yan, Tao Bo, Bao-Tian Wang +2
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide TiO (labeled as MOene) that constructs a novel family of MXene based…
Topological Superconductivity in Rashba Spin-Orbital Coupling Suppressed Monolayer \{beta}-Bi2Pd
Xin-Hai Tu, Peng-Fei Liu, Wen Yin +3
The weak interlayer Van Der Waals material \{beta}-Bi2Pd has recently been established as a strong topological superconductor candidate with unconventional spin-triplet pairing and…
Prediction of superconductivity and topological aspects in single-layer -BiPd
Peng-Fei Liu, Jingyu Li, Xin-Hai Tu +5
Topological superconductors, characterized by topologically nontrivial states residing in a superconducting gap, are a recently discovered class of materials having Majorana Fermio…
Inelastic electron tunneling in 2H-TaNbSe evidenced by scanning tunneling spectroscopy
Xing-Yuan Hou, Fan Zhang, Xin-Hai Tu +12
We report a detailed study of tunneling spectra measured on 2H-TaNbSe () single crystals using a low-temperature scanning tunneling microscope. The pro…
Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb
Xiyang Li, Peng-Fei Liu, Enyue Zhao +16
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current gener…
First-principles study of superconductivity in 2D and 3D forms of PbTiSe: Suppressed charge density wave in 1\emph{T}-TiSe
Bao-Tian Wang, Peng-Fei Liu, Jing-Jing Zheng +2
Layered 1-TiSe has attracted much interest for the competition of charge density wave (CDW) and superconductivity in its bulk and even monolayer forms. Here we perform fir…
Superconductivity in two-dimensional phosphorus carbide (-PC)
Bao-Tian Wang, Peng-Fei Liu, Tao Bo +2
Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which, inspires u…
Evolution of the topologically protected surface states in superconductor -BiPd from the three-dimensional to the two-dimensional limit
Bao-Tian Wang, Elena R. Margine
The recent discovery of topologically protected surface states in the noncentrosymmetric -BiPd and the centrosymmetric -BiPd has renewed the interest in the Bi-Pd famil…
Electronic, mechanical, and thermodynamic properties of americium dioxide
Yong Lu, Yu Yang, Fawei Zheng +2
By performing density functional theory (DFT) + calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO. The experim…
Phonon spectrum and bonding properties of BiSe: Role of strong spin-orbit interaction
Bao-Tian Wang, Ping Zhang
Phonon dispersions of one typical three-dimensional topological insulator BiSe have been studied within density functional theory. The soft modes of two acoustic branch…
Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide
Bao-Tian Wang, Ping Zhang, Raquel Lizárraga +2
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO by means of the local density approximation (LDA) approach. A phase t…
Thermodynamic phase transition of uranium trihydride: Role of electronic strong correlation
Yu-Juan Zhang, Bao-Tian Wang, Yong Lu +1
The electronic structure and thermodynamical properties of uranium trihydrides (-UH and -UH) have been studied using first-principles density functional theory. W…
First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO
Bao-Tian Wang, Wen Yin, Wei-Dong Li +1
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO, CrPbO as well as their equiprop…
Ideal strengths and bonding properties of PuO2 under tension
Bao-Tian Wang, Ping Zhang
We perform a first-principles computational tensile test on PuO based on density-functional theory within local density approximation (LDA)+\emph{U} formalism to investigate…
Electronic structure, mechanical and thermodynamic properties of ThN from first-principles calculations
Yong Lu, Dafang Li, Bao-Tian Wang +2
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gra…
First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy
Bao-Tian Wang, Wei-Dong Li, Ping Zhang
tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles dens…
First-principles study of ground state properties of zirconium dihydride
Peng Zhang, Bao-Tian Wang, Chao-Hui He +1
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH are systematically studied by employing the density functional theor…
First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium
Bao-Tian Wang, Peng Zhang, Han-Yu Liu +2
The elasticity, dynamic properties, and superconductivity of , , and Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic modu…
Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations
Yong Lu, Bao-Tian Wang, Rong-Wu Li +2
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation…
Ground state properties and high pressure behavior of plutonium dioxide: Systematic density functional calculations
Ping Zhang, Bao-Tian Wang, Xian-Geng Zhao
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles d…
Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first principles
Bao-Tian Wang, Ping Zhang, Hongzhou Song +3
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH and ThH) based on the d…
Mechanical and chemical bonding properties of ground state BeH
Bao-Tian Wang, Ping Zhang, Hongliang Shi +2
The crystal structure, mechanical properties and electronic structure of ground state BeH are calculated employing the first-principles methods based on the density functiona…