ELECTRONIC-STRUCTURE AND ENHANCEMENT OF MAGNETIC-MOMENTS IN THE FERROMAGNETIC NITRIDE FE16N2

被引：8

作者：

HE, JS ^{[1
]}

ZHOU, YM ^{[1
]}

LAI, WY ^{[1
]}

PAN, CY ^{[1
]}

机构：

[1] UTAH STATE UNIV,DEPT PHYS,LOGAN,UT 84322

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.52.6193

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure of Fe16N2 is calculated by using the linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA). Both the standard local-spin-density approximation (LSDA) and the recently proposed generalized gradient approximation (GGA) are used in this density functional calculation. By introducing the gradients of the density, the exchange-correlation effect is taken into account more sufficiently in GGA than in LSDA. Magnetic moments at three different sites of Fe atom (i.e., Fe I, Fe II, Fe III) are 2.20, 2.55, and 2.70 mu(B), respectively. Larger enhancement of magnetic moment is obtained in Fe II and Fe III, which are located farther from N than Fe I. There is no significant difference in magnetic moments and density of states between the two approaches (GGA and LSDA).

引用

页码：6193 / 6196

页数：4

共 14 条

[1]

AMADOR C, 1992, PHYS REV B, V40, P1870

[2] FULL-POTENTIAL CALCULATIONS OF THE MAGNETIZATION OF FE16N2 AND FE4N [J].