Electronic structure, optical and X-ray emission spectra in FeS2

被引：31
作者：
Antonov, V. N. [1 ,2 ]
Germash, L. P. [3 ]
Shpak, A. P. [1 ]
Yaresko, A. N. [2 ]
机构：
[1] Inst Met Phys, UA-03142 Kiev, Ukraine
[2] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
[3] Natl Tech Univ Ukraine, Kiev Polytech Inst, UA-03056 Kiev, Ukraine
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 02期
关键词：
IRON PYRITE FES2; LATTICE VIBRATION-SPECTRA; TRANSITION-METAL PYRITES; INVERSE-PHOTOEMISSION; NIS2; ABSORPTION; COS2; DICHALCOGENIDES; DISULFIDES; DICHROISM;
D O I：
10.1002/pssb.200844356
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electric structure, optical spectra, X-ray emission (XE) and X-ray absorption (XA) spectra of FeS2, were investigated theoritically from first principles, using the fully relativistic Dirac LMTO band structure method in local density approximation (LDA). Theory produces correct semiconductor ground state in FeS2 with the energy gap of E-g = 0.9 eV in good agreement with the experimental data. Densities of valence states are analyzed and discussed. The origin of the optical, XA and XE spectra in the FeS2 compound is examined. The calculated results are compared with available experimental data. (c) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
引用
收藏
页码：411 / 416
页数：6
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