STUDY OF THE ELECTRONIC PROPERTIES OF CrO2 USING DENSITY FUNCTIONAL THEORY

被引：11
|
作者：
Ghimire, M. P. [1 ]
Sandeep [1 ]
Thapa, R. K. [1 ]
机构：
[1] Mizoram Univ, Condensed Matter Theory Res Grp, Dept Phys, Tanhril 796009, Mizoram, India
来源：
MODERN PHYSICS LETTERS B | 2010年 / 24卷 / 20期
关键词：
Half-metals; DFT; FP-LAPW; DOS; band structure; magnetic moment;
D O I：
10.1142/S0217984910024432
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
CrO2 has a wide band gap for "down" spins and the Fermi level lies in the middle of the band gap. Calculations based on the local-spin density approximation (LSDA) has been performed to investigate the electronic and physical properties of CrO2 in the rutile structure (P42/mnm). We considered the semicore electrons as valence electrons and found that CrO2 appears to be half-metallic with a direct band gap of 1.8 eV in spin-down and has metallic behavior in spin-up configurations.
引用
收藏
页码：2187 / 2193
页数：7
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