期刊
PHYSICA B-CONDENSED MATTER
卷 407, 期 18, 页码 3689-3693出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2012.04.055
关键词
GGA; LSDA; DOS; Band structure; HMF; Hubbard potential (U)
资金
- DST
- UGC (New Delhi, India)
We have calculated the on-site Coulomb repulsion (U) for the transition elements Co and Fe. To study the impact of Hubbard potential or on-site Coulomb repulsion (U) on structural and electronic properties the calculated values of U were added on GGA and LSDA. We performed the structure optimization of Co2FeGe based on the generalized gradient approximation (GGA and GGA+U). The calculation of electronic structure was based on the full potential linear augmented plane wave (FP-LAPW) method and local spin density approximation (LSDA) as well as exchange correlation LSDA+U. The Heusler alloy Co2FeGe fails to give the half-metallic ferromagnetism (HMF) when treated with LSDA. The LSDA+U gives a good result to prove that Co2FeGe is a HMF with a large gap of 1.10 eV and the Fermi energy (E-F) lies at the middle of the gap of minority spin. The calculated density of states (DOS) and band structure show that Co2FeGe is a HMF when treated with LSDA+U. (C) 2012 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据