Wei-Dong Li

collaborators

8 papers

cond-mat.str-el2010

First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO $_{3}$

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 $_{3}$ , CrPbO $_{3}$ as well as their equiprop…

cond-mat.mtrl-sci2010

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…

cond-mat.mtrl-sci2010

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 $α$ , $ω$ , and $β$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic modu…

cond-mat.mtrl-sci2010

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 $_{2}$ and Th $_{4}$ H $_{15}$ ) based on the d…

cond-mat.mtrl-sci2009

First-principles LDA+U and GGA+U study of neptunium dioxide

Baotian Wang, Hongliang Shi, Weidong Li +1

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO $_{2}$ . The local de…

cond-mat.mtrl-sci2009

Molecular dynamics study of hcp/fcc nucleation and growth in bcc iron driven by uniaxial strain

Baotian Wang, Jianli Shao, Guangcai Zhang +2

Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We stud…

First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO3​

First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy

First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first principles

First-principles LDA+U and GGA+U study of neptunium dioxide

Molecular dynamics study of hcp/fcc nucleation and growth in bcc iron driven by uniaxial strain

First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO $_{3}$