33 citations · 81 across the 6 of their papers we have counts for
6 papers
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…
Rare case of magnetic Ag ion: double perovskite CsKAgF
Ting Jia, Xiaoli Zhang, Ting Liu +5
Normally or transition metals are in a low-spin state. Here using first-principles calculations, we report on a rare case of a high-spin =1 magnetic state for the Ag$^…
Interlayer magnetic frustration driven quantum spin disorder in honeycomb compound InCuVO
Da-Yong Liu, Ying Guo, Xiao-Li Zhang +4
We present electronic and magnetic properties of a honeycomb compound InCuVO in this paper. We find that the parent phase is a charge transfer insulator with an e…
Ab initio study of the giant ferroelectric distortion and pressure induced spin-state transition in BiCoO3
Ting Jia, Hua Wu, Guoren Zhang +4
Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tet…
The spin states of Co ions in La1.5Ca0.5CoO4 from first-principles
Ting Jia, Hua Wu, Guoren Zhang +4
The spin states and electronic structure of layered perovskite La1.5Ca0.5CoO4 are investigated using fullpotential linearized augmented plane-wave method. All the computational res…
KAgF3: quasi-one-dimensional magnetism in three-dimensional magnetic ions sublattice
Xiaoli Zhang, Guoren Zhang, Ting Jia +3
The electronic structure and magnetic properties of the Jahn-Teller-distorted perovskite KAgF3 have been investigated using the full-potential linerized aug- mented plane-wave meth…