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
相关论文
共 50 条
  • [31] Quantum-chemical investigation of the electronic and spatial structure of 1-vinyltetrazoles
    Ivashkevich O.A.
    Matulis V.E.
    Matulis V.E.
    Gaponik P.N.
    Chemistry of Heterocyclic Compounds, 2005, 41 (4) : 456 - 465
  • [32] Quantum-chemical investigation of electronic and spatial structure of 1-vinyltetrazoles
    Ivashkevich, OA
    Matulis, VE
    Matulis, VE
    Gaponik, PN
    KHIMIYA GETEROTSIKLICHESKIKH SOEDINENII, 2005, (04): : 537 - 548
  • [33] QUANTUM-CHEMICAL STUDY OF THE STRUCTURE AND ELECTRONIC ABSORPTION-SPECTRUM OF ALLYLLITHIUM
    ISAEV, AN
    BURSHTEIN, KY
    SHORYGIN, PP
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1988, 37 (10): : 2087 - 2091
  • [34] Quantum-chemical study of the electronic structure and isomorphous replacement in calcium hydroxyapatite
    Muravev, EN
    Dyachkov, PN
    Kepp, OM
    Orlovskii, VP
    Sadikov, GG
    Ionov, SP
    ZHURNAL NEORGANICHESKOI KHIMII, 1996, 41 (09): : 1416 - 1419
  • [35] Electronic structure of stable benzodiazasilylenes: Photoelectron spectra and quantum-chemical investigations
    Blakeman, P
    Gehrhus, B
    Green, JC
    Heinicke, J
    Lappert, MF
    Kindermann, M
    Veszpremi, T
    JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1996, (08): : 1475 - 1480
  • [36] Electronic structure of stable benzodiazasilylenes: photoelectron spectra and quantum-chemical investigation
    J Chem Soc Dalton Trans, 8 (1475):
  • [37] Quantum-chemical study of the equilibrium geometry and electronic structure of the defensin molecule
    Rogachevskii, IV
    Shchegolev, BF
    MacKey, ML
    Krylov, BN
    Baranov'skii, VI
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2002, 72 (06) : 976 - 978
  • [38] Synthesis, Crystal Structure and Quantum-chemical Calculation of Novel π-Extended Tetrathiafulvalene Derivatives
    Zhu Yu-Lan
    Cao Li
    Ma Kui-Rone
    Tian Li-Bini
    Wang Xin-Long
    Su Zhong-Min
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2013, 34 (04): : 952 - 958
  • [39] Quantum-chemical calculation of magnesium(II) compound with tryptophan: synthesis, structure, properties
    Bespalov, D. V.
    Golovanova, O. A.
    PHYSICAL AND CHEMICAL ASPECTS OF THE STUDY OF CLUSTERS NANOSTRUCTURES AND NANOMATERIALS, 2024, (16) : 448 - 456
  • [40] QUANTUM-CHEMICAL AND MOLECULAR-MECHANIC CALCULATION OF THE STRUCTURE OF SATURATED ACYCLIC HYDROCARBONS
    IOFFE, AI
    SVYATKIN, VA
    NEFEDOV, OM
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1986, 35 (03): : 533 - 542
12345