Prediction of a ferromagnetic ground state for NaCl-type FeN

被引：26

作者：

Filippetti, A ^{[1
]}

Pickett, WE ^{[1
]}

机构：

[1] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.59.8397

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio results for structural and electronic properties of NaCl-type FeN are presented. Calculations are performed within a plane-wave and ultrasoft pseudopotential framework. Competition among: paramagnetic, ferromagnetic and some possible antiferromagnetic phases is examined. We find the ferromagnetic phase stable overall as observed. Stabilization over the unpolarized phase is obtained by splitting one flat t(2g)-type band crossing the Fermi energy. Comparison with CrN reveals that the magnetic ordering of CrN, which consists of double-ferromagnetic sheets compensating along the [110] direction of the cubic cell and stabilized by the distortion of the squared symmetry on (100) plane, is not effective for FeN. The different behavior of FeN and CrN can be traced back to the smaller ionicity and magnetization of the former. [S0163-1829(99)12613-4].

引用

页码：8397 / 8400

页数：4

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