Residential College | false |
Status | 已發表Published |
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 Publication | Materials Chemistry and Physics |
ISSN | 02540584 |
Volume | 62Issue: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. |
DOI | 10.1016/S0254-0584(99)00148-0 |
URL | View the original |
Language | 英語English |
WOS ID | WOS:000084538700005 |
Scopus ID | 2-s2.0-0033895613 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | University of Macau |
Affiliation | 1.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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