Electronic band structure and photoemission spectra of Fe7S8

被引：20

作者：

Shirai, M ^{[1
]}

Suzuki, N ^{[1
]}

Motizuki, K ^{[1
]}

机构：

[1] OKAYAMA UNIV,FAC SCI,DEPT APPL PHYS,OKAYAMA 700,JAPAN

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1996年 / 78卷

关键词：

D O I：

10.1016/S0368-2048(96)80035-1

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

First-principles electronic band structure calculations are performed for a cation-deficient NiAs-type ferrimagnet Fe7S8 (pyrrhotite) by using the linearized augmented-plane-wave (LAPW) method based on the local density approximation for the exchange-correlation potential. The magnetic moment, the magnetic hyperfine field, the isomer shift, and the Fe 3s core-level spin-splitting are evaluated for each iron-site. Valence-band ultraviolet photoemission and inverse photoemission spectra are calculated for the ferrimagnetic state of Fe7S8 and the results are compared with recent observations.

引用

页码：95 / 98

页数：4