Large magnetic anisotropy of Fe2P investigated via ab initio density functional theory calculations

Article

关键词: ELECTRONIC-STRUCTURE THEORY;    MAGNETOCRYSTALLINE ANISOTROPY;    SINGLE-CRYSTAL;    FERROMAGNETISM;    TRANSITION;    RANGE;   

DOI  :  10.1103/PhysRevB.86.085125

来源: SCIE

【 摘 要 】

We present an investigation of the large magnetic anisotropy of Fe2P, based on ab initio density functional theory calculations, with a full-potential linear muffin-tin orbital basis. We obtain a uniaxial magnetic anisotropy energy (MAE) of 664 mu eV/f.u., which is in decent agreement with experimental observations. Based on a band structure analysis the microscopic origin of the large magnetic anisotropy is explained. We also show that by straining the crystal structure, the MAE can be enhanced further.

【 授权许可】

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