电子元件与材料2016，Vol.35Issue(5)：35-39,5.DOI:10.14106/j.cnki.1001-2028.2016.05.009
CoSi合金的磁性和光学性质的第一性原理研究
First-principles study on magnetic and optical properties of CoSi alloy
摘要
Abstract
The magnetic and optical properties of CoSi alloy were calculated by using the first-principles calculation of local spin density approximation with Coulomb energy correction (LSDA+U) based upon the plane wave pseudo-potential method of the generalized gradient approximation (GGA). The calculated results show that the upward and downward spin energy level of CoSi alloy overlap near the Fermi level, an obvious spin polarized phenomenon occurrs and the spin density of states crosses over the Fermi level, which demonstrates that CoSi alloy owns the metal characteristics. The magnetic studies indicate that CoSi alloy has some magnetism which is mainly derived from the contribution of Co 3d orbit electrons. Particularly, after employing the local spin density approximation withU correction, it is observed that when the Coulomb value increases to 6.6 eV, the geometry parameters are consistent with the experimental values, this shows that the coulomb energyU has a large impact on the atomic magnetic moment and energy level distribution of magnetic atoms. Meanwhile, the absorption spectrum manifests that with increase of the coulomb energyU, the absorption peak shifts to the red and the blue orientation at low and high energy region, respectively. The above results show that CoSi alloy is a good kind of magnetic, optical and conductive material.关键词
CoSi合金/第一性原理/局域自旋密度近似/库伦能修正/磁性/光学性质Key words
CoSi alloy/first-principles/LSDA/the coulomb energy correction/magnetic properties/optical properties分类
信息技术与安全科学引用本文复制引用
崔红卫,张富春,杨延宁,张威虎..CoSi合金的磁性和光学性质的第一性原理研究[J].电子元件与材料,2016,35(5):35-39,5.基金项目
陕西省自然科学基金资助（No.2014JM2-5058）；延安市工业攻关赞助项目（No.2013-KG03）；延安大学科研引导项目资助（No. YD2014-02）；延安大学2015年硕士研究生科研创新项目 （）
