2010 Fiscal Year Final Research Report
Research of electron density and anharmonic potential in transition-metal oxide
| Project/Area Number |
20540464
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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 |
Petrology/Mineralogy/Science of ore deposit
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| Research Institution | Kanazawa University |
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Principal Investigator |
OKUDERA Hiroki Kanazawa University, 自然システム学系, 准教授 (50401881)
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| Project Period (FY) |
2008 – 2010
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| Keywords | 鉱物物理 |
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| Research Abstract |
Changes in electron state in crystal structure were investigated in detail in Fe and Ti oxides. Difference in electron density distribution in anatase-phase TiO2 with and without UV irradiation agreed well with the result of first-principal molecular-orbital calculations for LUMO and HOMO in the structure. In Ti-doped magnetite specimens, Fe-O distance in the structure changed abruptly with a little doping of Ti, which could be explained as a change in bonding nature of Fe and O with Ti-doping in the structure.
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