73 citations · 298 across the 17 of their papers we have counts for
6 papers · 1 filter
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…
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$^…
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…
Orbitally relieved magnetic frustration in NaVO2
Ting Jia, Guoren Zhang, Zhi Zeng +1
The magnetic properties of NaVO2 are investigated using full-potential linearized augmented plane wave method. We perform calculations for three structures. For the rhombohedral st…