First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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

Authors:	LI Zhi-An CHEN Lang-Xing CAI Jing-Ru

Affiliation:	1.Key Laboratory of Biomedical Polymer, Ministry of Education, School and Hospital of Stomatology, Wuhan University, Wuhan 430072, China;2.Department of Chemistry, Nankai University, Tianjin 300071, China;3.Henan North Hongyang Industry Corporation, Nanyang 474650, China

Abstract:	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 havehalf-metallic properties in ferromagnetic ground state, and the spinmagnetic moment per molecule is about 7.000 μ_B and 6.000 μ_Bfor CoNCN and NiNCN, respectively.

Keywords:	first-principles electronic structure half-metallic properties

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