Electronic structure of Cr impurity in Al2O3 from first-principle calculation

被引：13

作者：

Mazurenko, VV

Varaksin, AN

Mazurenko, VG

Kortov, VS

Anisimov, VI

机构：

[1] USTU, UPI, Dept Appl Math & Theoret Phys, Ekaterinburg 620002, Russia

[2] Inst Met Phys, Ekaterinburg, Russia

来源：

PHYSICA B-CONDENSED MATTER | 2004年 / 344卷 / 1-4期

关键词：

ab initio calculations; numerical methods;

D O I：

10.1016/j.physb.2003.10.016

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have carried out the first-principle calculation of the electronic structure of ruby (Cr impurity in Al2O3). Our results showed that the crystal lattice distortion lifted degeneracy of 3d levels of Cr ions. When the Coulomb interaction between 3d-electrons of Cr ions was taken into account via the LDA + U calculation scheme, the energy gap increased. The obtained value of the first excitation from the valence band to the first empty impurity state agreed well with the optical spectroscopic data. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：385 / 390

页数：6

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