原子与分子物理学报2012，Vol.29Issue(2)：317-324,8.DOI:103969/j.issn.1000-0364.2012.02.022
3d过渡金属磷系化合物半金属铁磁性的第一性原理研究
First principles study on the half-metallic ferromagnetism of the 3d-transition-metal pnictides
胡凯燕 1王新强 2邓起宏 1樊玉勤1
作者信息
- 1. 重庆大学物理学院,重庆401331
- 2. 重庆科技学院数理学院,重庆401331
- 折叠
摘要
Abstract
Theoretic investigation on the electronic structures of zinc-blend of 3d-transition-mental pnictides XY (X= V,Cr.,Mn, Y=P,As,Sb) were carried out by the first-principles plane-wave pseudopoten-tial (PWP) method within the generalized gradient approximation (GGA) based on the density functional theory (DFT). The results show that, except for zinc-blend MnP and MnAs, most of them are half-metallic ferromagnets.关键词
过渡金属磷系化合物/能带结构/半金属铁磁性Key words
3d-transition-mental pnictides/band structures/half-metallic ferromagnetism分类
数理科学引用本文复制引用
胡凯燕,王新强,邓起宏,樊玉勤..3d过渡金属磷系化合物半金属铁磁性的第一性原理研究[J].原子与分子物理学报,2012,29(2):317-324,8.
