First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN

被引：1

作者：

Li Zhi-An ^{[1
]}

Chen Lang-Xing ^{[2
]}

Cai Jing-Ru ^{[3
]}

机构：

[1] Wuhan Univ, Minist Educ, Sch & Hosp Stomatol, Key Lab Biomed Polymer, Wuhan 430072, Peoples R China

[2] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China

[3] Henan N Hongyang Ind Corp, Nanyang 474650, Peoples R China

来源：

COMMUNICATIONS IN THEORETICAL PHYSICS | 2009年 / 52卷 / 04期

关键词：

first-principles; electronic structure; half-metallic properties; FERROMAGNETIC PROPERTIES; COMPLEXES;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We studied the electronic structure of the two new transition-metal carbodiimides CoNCN and NiNCN using first-principles method, which is based on density-functional theory (DFT). The density of states (DOS), the total energy of the cell and the spin magnetic moment of CoNCN and NiNCN were calculated. The calculations reveal that the compound CoNCN and NiNCN have half-metallic properties in ferromagnetic ground state, and the spin magnetic moment per molecule is about 7.000 mu B and 6.000 mu B for CoNCN and NiNCN, respectively.

引用

页码：707 / 709

页数：3

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