Approach of charge disproportionation in the perovskite oxide TlNiO3 from ab initio electronic structures

被引：2
|
作者：
Matar, SF
Demazeau, G
Presniakov, I
机构：
[1] Inst Chim Mat Condensee Bordeaux, CNRS, F-33608 Pessac, France
[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia
来源：
SOLID STATE SCIENCES | 2004年 / 6卷 / 08期
基金：
俄罗斯基础研究基金会;
关键词：
charge disproportionation; DFF; ASW; LSDA; ECOV;
D O I：
10.1016/j.solidstatesciences.2004.03.039
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The experimentally observed phenomenon of charge disproportionation (CD) of nickel in the perovskite TlNiO3 is addressed from band theoretical computations within the augmented spherical wave (ASW) method of the respective distorted orthorhombic and monoclinic structures. From a careful analysis of the chemical bonding as derived from the covalent bond energy ECOV approach an integration of the DOS within the valence band leads to an imbalance of charge of similar to +/-0.35 electrons pointing to a CD within range of experimentally obtained values through Mossbauer spectroscopy of Fe-57 probe and bond valence calculations. (C) 2004 Elsevier SAS. All rights reserved.
引用
收藏
页码：777 / 782
页数：6
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