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Improvement of the spin-polarized self-consistent-charge extended Huckel tight-binding method
Kitamura M.2; Inoue K.1; Chen H.3
2000-01-29
Source PublicationMaterials Chemistry and Physics
ISSN02540584
Volume62Issue:2Pages:122-130
Abstract

The spin-polarized self-consistent-charge extended Huckel tight-binding (SP-SCC-XHTB) method has been developed by authors to study the electronic structures of rutile-type transition metal dioxides, MO , with both the nonmagnetic and magnetic phases. This method has been used to successfully predict the electronic structures of nonmagnetic (n) MO 's with M = Ti, V, Nb, Ta, Cr and ferromagnetic (f) CrO , but is inadequate to predict the value of the energy gap of a semiconductive n-MnO . The SP-SCC-XHTB band structure calculation, which includes all the relativistic effects in a first principal manner, has only one empirical parameter on the evaluation of the matrix elements of the non-relativistic Hamiltonian H . In this paper, the SP-SCC-XHTB method is improved so as to evaluate the matrix elements of the H in a more appropriate manner. The band structure calculations are carried out for the n-MO 's with M = Ti, V, Nb, Ta, Cr and Mn, the f-CrO and the af-MnO . With the improvement it is shown that the SP-SCC-IXHTB band structure calculations give reasonable results for the electronic structures of all the MO 's considered in the present paper.

DOI10.1016/S0254-0584(99)00148-0
URLView the original
Language英語English
WOS IDWOS:000084538700005
Scopus ID2-s2.0-0033895613
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Citation statistics
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.University of Washington, Seattle
2.Utsunomiya University
3.University of Illinois at Urbana-Champaign
Recommended Citation
GB/T 7714
Kitamura M.,Inoue K.,Chen H.. Improvement of the spin-polarized self-consistent-charge extended Huckel tight-binding method[J]. Materials Chemistry and Physics, 2000, 62(2), 122-130.
APA Kitamura M.., Inoue K.., & Chen H. (2000). Improvement of the spin-polarized self-consistent-charge extended Huckel tight-binding method. Materials Chemistry and Physics, 62(2), 122-130.
MLA Kitamura M.,et al."Improvement of the spin-polarized self-consistent-charge extended Huckel tight-binding method".Materials Chemistry and Physics 62.2(2000):122-130.
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