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钴磷族化合物BaT2P2和BaT2As2(T=Co,Rh, Ir) 的电子结构
引用本文:钱玉敏,徐刚. 钴磷族化合物BaT2P2和BaT2As2(T=Co,Rh, Ir) 的电子结构[J]. 物理学报, 2011, 60(6): 67101-067101
作者姓名:钱玉敏  徐刚
作者单位:北京凝聚态物理国家实验室,中国科学院物理研究所,北京 100190
基金项目:国家自然科学基金(批准号:90921004)资助的课题.
摘    要:基于密度泛函理论(DFT)在广义梯度(GGA)下计算了钴磷族化合物BaT2P2和BaT2As2(T=Co, Rh, Ir)的电子结构.研究发现在BaCo2P2和BaCo2As2中,由于范霍夫畸点位于费米面附近使得费米能级处的态密度非常高,从而导致由斯通纳机理引起的巡游铁磁不稳定性.在从Co到关键词:电子结构范霍夫畸点斯通纳不稳定性

关 键 词:电子结构  范霍夫畸点  斯通纳不稳定性
收稿时间:2010-07-12
修稿时间:2010-09-09

Electronic structures cobalt group pnictides: BaT2P2 and BaT2As2 (T=Co, Rh, Ir)
Qian Yu-Min,Xu Gang. Electronic structures cobalt group pnictides: BaT2P2 and BaT2As2 (T=Co, Rh, Ir)[J]. Acta Physica Sinica, 2011, 60(6): 67101-067101
Authors:Qian Yu-Min  Xu Gang
Affiliation:Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Abstract:We study the electronic structure of cobalt pnictides: BaT2P2 and BaT2As2 (T=Co, Rh, Ir) by the density functional theory within generalized gradient approximation, and find that the ferromagnetisms in BaCo2As2 and BaCo2P2 are due mostly to the high density of states (Van-Hove singularity) at Fermi level, which induce Stoner ferromagnetism. In these compounds, from Co-3d to Rh-4d, then to Ir-5d, the d-d bonding and the d-p bonding in the TX4(X=P, As) layers are strengthened. As a result, the antibonding d-d states are pushed away from the Fermi level, and the ferromagnetisms are suppressed in Rh and Ir compounds. The evolutions and the detailed electronic structures of these compounds are studied and compared, and spin orbital coupling interaction is negligible.
Keywords:electronic structure  Van-Hove singularity  Stoner instability
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