科研之友
微信
新浪微博
Facebook
分享链接
摘要
Orthorhombic GdMnO3 is studied using density functional theory considering the pseudo-potential plane-wave method within local-spin-density approximation, LSDA. The electronic band structure and density of states, for several hydrostatic pressures, are studied. The Mott transition was observed at 60 GPa. Calculated lattice parameters are close to the experimental measurements, and some indirect band gaps (S -> I") were obtained within the LSDA level of calculation, between the occupied O-2p and unoccupied Gd-4f states. The variation of the gap reduces with increasing pressure, being well fitted to a quadratic function.
- 出版日期2018-4
