原子与分子物理学报2016，Vol.33Issue(5)：941-945,5.DOI:10.3969/j.issn.1000-0364.2016.10.030
CrO2块体及其（001）和（100）表面的电子结构和磁性质
The electronic structures and magnetism of half-metallic CrO2 bulk and (0 0 1) (1 0 0) surfaces
摘要
Abstract
By using the first principles calculation within the density functional theory ( DFT ) , the electronic structures and magnetism of CrO2 bulk and (0 0 1) (1 0 0) surfaces were investigated. Surface Cr atom shrinks inward in the (1 0 0) surface, while it stretches outward in the (0 0 1) surface. Surface effect has little influ-ence on the inner -layer atoms. Owing to the surface effect, the magnetic moment of surface atom gets en-hanced, and the surface Cr atom in (1 0 0) surface has the highest magnetic moment of 3. 03 μB. Our calcula-tion indicated that half metallicity exists in (0 0 1) and (1 0 0) surfaces, and the width of energy gap is broad-ened in the (1 0 0) surface.关键词
半金属材料/磁性/电子结构Key words
Heusler alloy/Half-metallicity/Disorder分类
数理科学引用本文复制引用
张远强,杨秀德..CrO2块体及其（001）和（100）表面的电子结构和磁性质[J].原子与分子物理学报,2016,33(5):941-945,5.基金项目
国家自然科学研究基金(11304410) （11304410）
贵州省科技厅项目(黔科合J字LKZS[2012]03号,黔科合J字[2014]2170号,黔科合J字LKZS[2014]10号) （黔科合J字LKZS[2012]03号,黔科合J字[2014]2170号,黔科合J字LKZS[2014]10号）
贵州省重点学科-物理学(黔学位办[2013]18号 （）
黔科合LH字[2015]7020号) （）
