Research of electron density and anharmonic potential in transition-metal oxide

• Project/Area Number: 20540464
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Petrology/Mineralogy/Science of ore deposit
• Research Institution: Kanazawa University
• Principal Investigator: OKUDERA Hiroki Kanazawa University, 自然システム学系, 准教授 (50401881)
• Project Period (FY): 2008 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥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)
• 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.

Research Products

• [Journal Article] 希土類ケイ酸塩酸素アパタイト中の酸化物イオン伝導経路 (2011)
  • Author(s): 奥寺浩樹, 鱒渕友治, 吉川信一
  • Journal Title: 日本結晶学会誌 Volume: 53 Pages: 86-90
  • NAID: 10027840708
  • Peer Reviewed
• [Journal Article] 鉱物の焦電性と原子の非調和熱振動 (2011)
  • Author(s): 木原國昭, 奥寺浩樹
  • Journal Title: 日本結晶学会誌 Volume: 53 Pages: 30-35
  • NAID: 10027840499
  • Peer Reviewed
• [Journal Article] Re-investigation of structure of vanadinite, Pb5(VO4)3Cl : libration of VO4 tetrahedron and anisotropic ADPs of C1 (2010)
  • Author(s): Mika Niinou, Hiroki Okudera
  • Journal Title: Acta Mineralogica-Petrographica Abstract Series 6 Pages: 722-722
  • Peer Reviewed
• [Journal Article] X-ray study and molecular dynamics computer simulation on melanophlogite (2010)
  • Author(s): Akihiro Ida, Kuniaki Kihara, Hiroki Okudera, Shuuhei Fujinami
  • Journal Title: Acta Mineralogical Petrographica Abstract Series 6 Pages: 818-818
  • Peer Reviewed
• [Journal Article] 希土類ケイ酸塩酸素アパタイト中の酸化物イオン伝導経路 (2010)
  • Author(s): 奥寺浩樹, 鱒渕友治, 吉川 信一
  • Journal Title: 日本結晶学界誌 53 Pages: 86-90
  • NAID: 10027840708
  • Peer Reviewed
• [Journal Article] 鉱物の焦電性と原子の非調和熱振動 (2010)
  • Author(s): 木原國昭, 奥寺浩樹
  • Journal Title: 日本結晶学界誌 53 Pages: 30-35
  • NAID: 10027840499
  • Peer Reviewed
• [Journal Article] Re-investigation of structure of vanadinite, Pb5(VO4)3Cl : hbration of VO4 tetrahedron and allsotropic ADPs of Cl (2010)
  • Author(s): Mika Niinou, Hiroki Okudera
  • Journal Title: Acta Mineralogica-Petrographica Abstract Series 6IMA2010 Volume: 6 Pages: 722-722
  • Peer Reviewed
• [Journal Article] X-ray study and molecular dynamics computer simulation on melanophlogite (2010)
  • Author(s): Akihiro Ida, Kuniaki Kihara, Hiroki Okudera
  • Journal Title: Acta Mineralogica-Petrographica Abstract Series 6IMA2010 Volume: 6 Pages: 818-818
  • Peer Reviewed
• [Journal Article] Electron density distribution in anatase (TiO2) under UV-irradiation : Observation and calculation. (2008)
  • Author(s): Kenichi Ito, Hiroki Okudera
  • Journal Title: Acta Crystallographica Section A 64
  • Peer Reviewed
• [Journal Article] Electron density distribution in anatase (TiO2) under UV-irradiation : Observation and calculation (2008)
  • Author(s): Kenichi Ito, Hiroki Okudera
  • Journal Title: Acta Crystallographica Section A 64
  • Peer Reviewed
• [Presentation] フランボイダルパイライトの微細形態. (2010)
  • Author(s): 川合康平, 奥野正幸, 奥寺浩樹, 田崎和江
  • Organizer: 日本結晶学会
  • Place of Presentation: 大阪大学(大阪府)
  • Year and Date: 2010-12-05
• [Presentation] フランボイダルパイライトの微細形態 (2010)
  • Author(s): 川合康平, 奥野正幸, 奥寺浩樹, 田崎和江
  • Organizer: 日本結晶学会
  • Place of Presentation: 大阪大学(大阪府)
  • Year and Date: 2010-12-05
• [Presentation] GeO2-SiO2系ガラスの機械的粉砕による構造変化 (2010)
  • Author(s): 川嶋道久, 奥野正幸, 奥寺浩樹
  • Organizer: 日本鉱物科学会
  • Place of Presentation: 島根大学(島根県)
  • Year and Date: 2010-09-25
• [Presentation] GeO2-Sio2系ガラスの機械的粉砕による構造変化 (2010)
  • Author(s): 川嶋道久, 奥野正幸, 奥寺浩樹
  • Organizer: 日本鉱物科学会
  • Place of Presentation: 島根大学(島根県)
  • Year and Date: 2010-09-25
• [Presentation] ルチル相TiO2の精密構造解析 (2010)
  • Author(s): 宮下千尋, 奥寺浩樹, 奥野正幸
  • Organizer: 日本鉱物科学会
  • Place of Presentation: 島根大学(島根県)
  • Year and Date: 2010-09-24
• [Presentation] バナジナイトPb5(VO4)3Clの構造の再検討、特にVO4四面体の秤動とClの異方性温度因子について (2010)
  • Author(s): 新納美加, 奥寺浩樹, 奥野正幸
  • Organizer: 日本鉱物科学会
  • Place of Presentation: 島根大学(島根県)
  • Year and Date: 2010-09-24
• [Presentation] FeK端XAFS法によるテクタイトの局所構造解析 (2010)
  • Author(s): 古田昂大, 王玲, 奥部真樹, 武田隆史, 奥寺浩樹, 吉朝朗
  • Organizer: 日本鉱物科学会
  • Place of Presentation: 島根大学(島根県)
  • Year and Date: 2010-09-24
• [Presentation] Fe K 端 XAFS法によるテクタイトの局所構造解析 (2010)
  • Author(s): 古田昂大, 王玲, 奥部真樹, 武田隆史, 奥寺浩樹, 吉朝朗
  • Organizer: 日本鉱物科学会
  • Place of Presentation: 島根大学(島根県)
  • Year and Date: 2010-09-24
• [Presentation] X-ray study and molecular dynamics computer simulation on melanophlogite (2010)
  • Author(s): Akihiro Ida, Kuniaki Kihara, Hiroki Okudera, Shuuhei Fujinami
  • Organizer: 20^<th> General Meeting of the International Mineralogical Association
  • Place of Presentation: ELTE Budapest (Humgary).
  • Year and Date: 2010-08-27
• [Presentation] X-ray study and molecular dynamics computer simulation on melanophlogite (2010)
  • Author(s): Akihiro Ida, Kuniaki Kihara, Hiroki Okudera, Shuuhei Fujinami
  • Organizer: 20th general Meeting of the International Mineralogical Association
  • Place of Presentation: E.L.T.E.Budapest, Humgary
  • Year and Date: 2010-08-27
• [Presentation] Re-investigation of structure of vanadinite, Pb5(VO4)3Cl : libration of VO4 tetrahedron and anisotropic ADPs of C1 (2010)
  • Author(s): Mika Niinou, Hiroki Okudera
  • Organizer: 20^<th> General Meeting of the International Mineralogical Association
  • Place of Presentation: ELTE Budapest (Humgary).
  • Year and Date: 2010-08-24
• [Presentation] Re-investigation of structure of vanadinite, Pb5(VO4)3Cl : Libration of VO4 tetrahedron and anisotropic ADPs of Cl (2010)
  • Author(s): Mika Niinou, Hiroki Okudera
  • Organizer: 20th general Meeting of the International Mineralogical Association
  • Place of Presentation: E.L.T.E.Budapest, Humgary
  • Year and Date: 2010-08-24
• [Presentation] Local structure of Fe3O4 and gamma-Fe2O3 with a defect spinel structure (2009)
  • Author(s): Hiroki Okudera, Kei-ichiro Murai, Akira Yoshiasa, Maki Okube, Takashi Takeda, Shinichi Kikkawa
  • Organizer: XAFS14, 14^<th> International Conference on X-ray Absorption Fine Structure
  • Place of Presentation: Universita' degli Studi di Camerino, Camerino, Italy
  • Year and Date: 2009-07-27
• [Presentation] Local structure of Fe3O4 and gamma-Fe2O3 with a defect spinel structure, XAFS14 (2009)
  • Author(s): Hiroki Okudera, Ken-ichi Murai, Akira Yoshiasa, Maki Okube, Takashi Takeda, Shinichi Kikkawa.
  • Organizer: 14^<th> International Conference on X-ray Absorption Fine Structure
  • Place of Presentation: Camerino, Marche (Italy).
  • Year and Date: 2009-06-28
• [Presentation] Electron density distribution in anatase (TiO2) under UV-irradiation : Observation and calculation (2008)
  • Author(s): Kenichi Ito, Hiroki Okudera
  • Organizer: XXI Congress of the International Union of Crystallography
  • Place of Presentation: ゲランキューブ大阪
  • Year and Date: 2008-08-28
• [Presentation] Electron density distribution in anatase (TiO2) under UV irradiation : Observation and calculation. (2008)
  • Author(s): Kenichi Ito, Hiroki Okudera
  • Organizer: XXI Congress of the International Union of Crystallography
  • Place of Presentation: Grand-Cube Osaka, Osaka (Japan).