ABINITIO BAND-STRUCTURE CALCULATION OF THE SEMICONDUCTOR BETA-FESI2

被引：88

作者：

EPPENGA, R

机构：

[1] Philips Research Laboratories, 5600 JA Eindhoven

来源：

JOURNAL OF APPLIED PHYSICS | 1990年 / 68卷 / 06期

关键词：

D O I：

10.1063/1.346415

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Results for β-FeSi2 obtained from self-consistent calculations with the augmented spherical wave ab initio band-structure method are presented. In accordance with several experimental findings, β-FeSi2 is found to be a semiconductor. The calculated gap is 0.44 eV and is indirect. The smallest direct gap is 0.46 eV and has a vanishingly small oscillator strength. The first across-gap transition with an appreciable oscillator strength has a corresponding energy gap of 0.77 eV.

引用

页码：3027 / 3029

页数：3

共 12 条

[1] COMPARISON OF FULLY RELATIVISTIC ENERGY-BANDS AND COHESIVE ENERGIES OF MOSI2 AND WSI2 [J].