USING GENERALIZED GRADIENT APPROXIMATION METHOD TO STUDY THE ELECTRONIC-STRUCTURE OF FERROMAGNETIC NITRIDE FE16N2

被引：2

作者：

HE, JS ^{[1
]}

ZHOU, YM ^{[1
]}

LAI, WY ^{[1
]}

PAN, CY ^{[1
]}

机构：

[1] UTAH STATE UNIV,DEPT PHYS,MAGNETISM INFORMAT TECHNOL LAB,LOGAN,UT 84322

来源：

IEEE TRANSACTIONS ON MAGNETICS | 1995年 / 31卷 / 06期

关键词：

D O I：

10.1109/20.489604

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The electronic structure of Fe16N2 is calculated by using the linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA). The recently proposed generalized gradient approximation (GGA) is used in this density functional calculation. In the GGA method, through considering the gradients of the density, the exchange-correlation effect is taken into account more sufficiently than in the standard local-spin-density approximation (LSDA). The total energy calculated with GGA is lower than that with LSDA. Magnetic moments at three different sites of Fe atom (FeI, FelI and FeIII) are 2.20, 2.55, and 2.70 mu B respectively. Large enhancements of magnetic moment are observed in FeII and FeIII, which are located farther from N than FeI. There is no significant difference in calculated magnetic moments and density of state between the two approaches (GGA and LSDA).

引用

页码：3668 / 3670

页数：3

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