156 citations · 848 across the 23 of their papers we have counts for
16 papers · 1 filter
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…
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…
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…
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…