Long-range coulomb interaction in ionic crystals

被引：3
|
作者：
Anikeenok, O. A. [1 ]
机构：
[1] Kazan Volga Reg Fed Univ, Kazan 420008, Tatarstan, Russia
来源：
PHYSICS OF THE SOLID STATE | 2012年 / 54卷 / 09期
关键词：
1ST-PRINCIPLES CALCULATIONS; ALPHA'-NAV2O5; COMPOUND; LIGAND;
D O I：
10.1134/S1063783412090028
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Expressions have been proposed for calculating the matrix elements of the Coulomb interaction of p and d electrons in a chosen ion of a crystal with an infinite crystal lattice. The matrix elements have been calculated at Gaussian-type orbitals. The Coulomb interaction energy per molecular unit of the alpha'-NaV2O5 crystal has been calculated in the ionic approximation for homogeneous and chain orderings. It has been shown that the more correct determination of the energetic favorability of one or other ordering requires calculation of the Coulomb interaction energy with an infinite crystal lattice of electrons that are at different orbitals of the ion under consideration.
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页码：1847 / 1852
页数：6
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