73 citations · 298 across the 17 of their papers we have counts for
6 papers · 1 filter
The optical absorption spectra of V centers in deformed MgO under pressure
Jie Zhang, Xian Long Wang, Kai Shuai Yang +5
The electronic structure and optical absorption spectrum of V^{0} and V^{-} center in MgO are investigated using first-principles calculations based on density functional theory. I…
The examination of stable charge states of vacancies in Cu2ZnSnS4
Xiaoli Zhang, Miaomiao Han, Zhi Zeng +2
The stable charge states of vacancies in the solar cell absorber material Cu2ZnSnS4 are investigated using Kohn-Sham (KS) defect-induced single particle levels analysis by concerni…
The stability of graphene based Möbius strip with vacancy at high temperature
Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng +2
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in Möbius strip…
New potential super-incompressible phase of ReN
Yan-Ling Li, Zhi Zeng
The structural, elastic, and electronic properties of ReN are investigated by first-principles calculations with density functional theory. The obtained orthorhombic s…
Elastic properties of transition metal dioxides: XO(X=Ru, Rh, Os, Ir)
Yanling Li, Zhi Zeng
The elastic properties of rutile transition metal dioxides XO (X=Ru, Rh, Os, and Ir) are investigated using first-principles calculations based on density functional theory.…
Potential ultra-incompressible material ReN: first-principles prediction
Yanling Li, Zhi Zeng, Haiqing Lin
The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-…