Quantum-chemical calculation of the electronic structure and ionic conductivity of lead hexaferrite with a magnetoplumbite structure

被引：7
|
作者：
Zainullina, VM [1 ]
Zhukov, VP [1 ]
Zhukovskii, VM [1 ]
机构：
[1] Gorkii Ural State Univ, Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2001年 / 42卷 / 05期
关键词：
D O I：
10.1023/A:1017948812398
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The ab initio linear muffin-tin orbital method in a tight binding approximation (LMTO-TB) and semiempirical extended Huckel theory (EHT) were used to study the electronic structure, chemical binding, and ion conductivity of hexaferrite PbFe12O19. The analysis of chemical bonds showed that Fe-O interactions play the dominant role in the chemical bonding in hexagonal ferrites, the covalent component of the Pb-O bond being insignificant. The metallic Fe-Fe bonds have been found. The predicted increased mobility of Pb2+ ions in the structure of magnetoplumbite agrees well with the experimental parameters of lead diffusion and ion-electron. conductivity in PbFe12O19. The mechanism of migration of lead ions in the structure of the hexaferrite is discussed.
引用
收藏
页码：705 / 710
页数：6
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