TOTAL-ENERGY CALCULATION OF THE MAGNETOCRYSTALLINE ANISOTROPY ENERGY IN THE FERROMAGNETIC 3D METALS

被引：162

作者：

TRYGG, J ^{[1
]}

JOHANSSON, B ^{[1
]}

ERIKSSON, O ^{[1
]}

WILLS, JM ^{[1
]}

机构：

[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 75卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.75.2871

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We demonstrate that total energy calculations based upon only the local density approximation of density functional theory in combination with an orbital polarization correction can be used to derive the magnetocrystalline anisotropy energy (MAE) for the ferromagnetic metals, bcc Fe, hcp Co, fcc Co, and fcc Ni. In the case of bcc Fe, hcp Co, and fcc Co the calculations reproduce the experimental easy axis as well as the size of the MAE. However, for fcc Ni we obtain the wrong easy axis.

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页码：2871 / 2874

页数：4

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