73 citations · 298 across the 17 of their papers we have counts for
17 papers
Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS
Hanxing Zhang, Caoping Ni, Jie Zhang +3
High-pressure properties of MnPS are investigated by using the hybrid functional, we report a spin-crossover pressure of 35 GPa consisting with experimental observation (30 GPa…
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…
Structure, elastic and bonding properties of hcp ZrxTi1-x binary alloy from first-principles calculations
Hou Songjun, Lei Huaping, Huang Sunchao +1
First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi- random structure (SQS) method…
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…
Pressure-induced Superconductivity in CaC2
Yan-Ling Li, Wei Luo, Zhi Zeng +3
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical bindin…
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$^…