Spin-polarized electronic band structures of the Fe<sub>4</sub>N-Co<sub>4</sub>N system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

Spin-polarized electronic band structures of the Fe₄N-Co₄N system

Authors:	Yasuhiko Takahashi Yoji ImaiToshiya Kumagai

Affiliation:	National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, Higashi 1-1-1 Tsukuba, Ibaraki 305-8565, Japan

Abstract:	We have calculated spin-polarized electronic band structures of cubic antiperovskite metal nitrides (Fe₄N, Fe₃CoN, FeCo₃N and Co₄N) by the full-potential method with mixed basis augmented plane wave plus local orbitals. It was shown that FeCo₃N has an energy gap of 0.2 eV at the Fermi level in the up-spin band and hence its half-metallic behavior is expected.

Keywords:	Energy band calculation Half metal Metal nitride
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