Quantitative evaluation of vacancy formation energy in metal oxides

金属氧化物中空位形成能的定量评估

• 批准号: 12305040
• 负责人: ADACHI Hirohiko
• 金额: $ 23.56万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 2000
• 资助国家: 日本
• 起止时间: 2000 至 2001
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-12305040/
• 关键词: First principles; oxides; dopant; solute; impurity; vacancy; positron lifetime; ceramics

Formation energies of neutral and charged oxygen vacancies in MgO, ZnO, A12O3, In2O3 and SnO2 have been calculated by a first principles plane-wave pseudopotential method. Two kinds of polymorphs, i.e., an ordinary phase and a high-pressure or a hypothetical negative pressure phase, have been chosen in order to see the effects of crystal structure. Theoretical calculations of vacancy-solute interactions in the selected oxides have also been examined. In conjunction to the theoretical investigations, positron lifetime experiments on Al-doped MgO samples have been made. The experiments clearly confirmed the formation of Mg-vacancies whose concentration is proportional to the amount of Al dopants, which is perfectly consistent to the theoretical predictions.The combination of first principles calculations and positron lifetime experiments should be a very powerful tool for investigation of defects in ceramic materials in general.

用第一原理平面波赝势方法计算了MgO、ZnO、Al_2O_3、In_2O_3和SnO_2中中性氧空位和带电氧空位的形成能。为了观察晶体结构的影响，选择了两种晶型，即普通相和高压或假想的负压相。对所选氧化物中空位-溶质相互作用的理论计算也进行了检验。结合理论研究，对Al掺杂的氧化镁样品进行了正电子寿命实验。实验清楚地证实了镁空位的形成，它的浓度与Al的掺杂量成正比，这与理论预测完全一致。第一性原理计算和正电子寿命实验相结合，应该是研究陶瓷材料中缺陷的非常有力的工具。

项目成果

F.Oba: "n-and p-type dopants for cubic silicon nitride"Appl.Phys.Lett.. 78. 1577-1579 (2001)

F.Oba：“立方氮化硅的 n 型和 p 型掺杂剂”Appl.Phys.Lett.. 78. 1577-1579 (2001)

I. Tanaka, K. Tatsumi, M. Nakano, H. Adachi and F. Oba: "First principles calculations of anion-vacancies in oxides and nitrides"J. Am. Ceram. Soc.. 85. 68-74 (2002)

I. Tanaka、K. Tatsumi、M. Nakano、H. Adachi 和 F. Oba：“氧化物和氮化物中阴离子空位的第一原理计算”J。

H.Moriwake: "Electronic structure and chemical bondings of MgCr_<2-x>O_4"Japan J.Appl.Phys.. 39. 513-516 (2000)

H.Moriwake：“MgCr_<2-x>O_4 的电子结构和化学键”Japan J.Appl.Phys.. 39. 513-516 (2000)

F.Oba: "Geometry and Electronic Structure of [0001]/(-1-230)Sigma=7 Symmetric Tilt Boundary in ZnO"Phil Mag.A. 80. 1567-1581 (2000)

F.Oba：“ZnO 中 [0001]/(-1-230)Sigma=7 对称倾斜边界的几何和电子结构”Phil Mag.A。

M.Orita: "Mechanism of electrical conductivity of transparent InGaZnO_4"Phys.Rev.B. 61. 1811-1816 (2000)

M.Orita：“透明InGaZnO_4的导电机制”Phys.Rev.B。