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