Quantum-chemical calculation of the electronic structure and ionic conductivity of lead hexaferrite with a magnetoplumbite structure / Zainullina VM,Zhukov VP,Zhukovskii VM // JOURNAL OF STRUCTURAL CHEMISTRY. - 2001. - V. 42, l. 5. - P. 705-710.

ISSN/EISSN:

0022-4766 / нет данных

Type:

Article

Abstract:

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.

Author keywords:

SI

DOI:

10.1023/A:1017948812398

Web of Science ID:

ISI:000174566300001

Соавторы в МНС:

Другие поля

Поле	Значение
Month	SEP-OCT
Publisher	CONSULTANTS BUREAU
Address	233 SPRING ST, NEW YORK, NY 10013 USA
Language	English
Keywords-Plus	SI
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Inorganic \& Nuclear; Chemistry, Physical
Number-of-Cited-References	18
Usage-Count-Since-2013	4
Journal-ISO	J. Struct. Chem.
Doc-Delivery-Number	534CD