1997 Fiscal Year Final Research Report Summary
A study of the electronic structures of 3d transition metal compounds using the spin-polarized modified orthogonal-plane-wave method
| Project/Area Number |
08640441
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
固体物性Ⅱ(磁性・金属・低温)
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| Research Institution | Utsunomiya University |
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Principal Investigator |
KITAMURA Michihide Utsunomiya University Faculty of Engineering, Utsunomiya University, Associate Professor, 工学部, 助教授 (90161497)
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| Project Period (FY) |
1996 – 1997
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| Keywords | Electronic structure / transition metal compound |
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| Research Abstract |
I have developed the SP-MOPW method based on the muffin-tin potential approximation using the spin-polarized self-consistent-field (SP-SCF) atomic structure calculations, and applied it to the electronic structure calculations of NiAs-type compounds.As a result, I have found that the developed SP-MOPW method should be further extended so as to satisfy the condition of self-consistent-charge (SCC). It is not so easy to do such an extension in the SP-MOPW method, so that as a first step to the further study, I have made a program for the self-consistent-charge extended Huckel tight-binding (SCC-XHTB) band structure calculations, and applied the SCC-XHTB method to the electronic structure calculations of perovskite-type ferroelectric oxides. The calculated results which are reasonable with the experimental observations have been found, so that the SCC-XHTB method has been further extended so as to include the effect of spin-ordering. By applying the resultant spin-polarized self-consistent-charge XHTB (SP-SCC-XHTB) method to the rutile-type transition metal oxides, it has been found that the SP-SCC-XHTB method is well applicable to the electronic structure calculations of not only the nonmagnetic phase but also the spin-ordered magnetic phase.
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Research Products
(6 results)
