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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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2010: ¥130,000 (Direct Cost: ¥100,000、Indirect Cost: ¥30,000)
Fiscal Year 2009: ¥260,000 (Direct Cost: ¥200,000、Indirect Cost: ¥60,000)
Fiscal Year 2008: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
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| Keywords | 鉱物物理 / 遷移金属 / 酸化物 / 磁鉄鉱 / ウルボスピネル / 電子軌道 / ルチル / アナタース / 結晶内電子密度 |
|---|
| 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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Report
(4 results)
Research Products
(26 results)
