Development of ab-initio software for interpretation of electronic spectra

开发用于解释电子光谱的从头算软件

• 批准号: 14350445
• 负责人: ADACHI Hirohiko
• 金额: $ 7.55万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2002
• 资助国家: 日本
• 起止时间: 2002 至 2003
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-14350445/
• 关键词: First principles; ceramics; transition metal; electron theory; X ray absorption spectrum; software; molecular orbital method

Many different kinds of electron spectroscopy have been used for research and development of new materials. However, the bottleneck of full utilization of such technique is composed of the lack of good theoretical tools to interpret the experimental spectra.In the present study, we have developed two kinds of software. Both of them are very useful for interpretation of NEXAFS (near edge X-ray absorption fine structures) and ELNES (electron energy loss near edge structures).One is a relativistic multi-electron program that can reproduce metal-L_<23> edge spectra of 3d transition metal compounds. We made systematic investigation to find that the program can be useful for most of transition metal oxides.The other is a band structure program to be used to compute correlation between core holes and an excited electron.Experimental spectra of many compounds are well reproduced by the calculation.

许多不同种类的电子能谱已被用于新材料的研究和开发。然而，由于缺乏良好的理论工具来解释实验光谱，这一技术的充分利用成为瓶颈。这两个程序对解释NEXAFS（near edge X-ray absorption fine structures）和ELNES（electron energy loss near edge structures）都是非常有用的：一个是相对论多电子程序，可以再现<23>3d过渡金属化合物的金属-L_ edge谱;我们进行了系统的研究，发现该程序对大多数过渡金属氧化物都是有用的，另一个是用于计算核心空穴与激发电子之间关联的能带结构程序，计算结果与许多化合物的实验光谱吻合较好。

项目成果

I.Tanaka: "First principles calculation of ELNES by LCAO methods"J.Electron Microscopy. 51. S107-S112 (2002)

I.Tanaka：“通过 LCAO 方法进行 ELNES 的第一原理计算”J.Electron Microscopy。

K.Kimoto, K.Ishizuka, T.Mizoguchi, I.Tanaka, Y Matsui: "The study of Al-L2,3 ELNES with resolution-enhancement software and first-principles calculation"J. Electro Microscopy. 52. 299-303 (2003)

K.Kimoto、K.Ishizuka、T.Mizoguchi、I.Tanaka、Y Matsui：“利用分辨率增强软件和第一原理计算研究 Al-L2,3 ELNES”J。

H.Moriwake: "First principles calculations of the formation energy of Cr/Al-vacancies in spinel-type MgCr_2O_4 and MgAl_2O_4"J.Appl.Phys.. 94[8]. 4803-4806 (2003)

H.Moriwake：“尖晶石型MgCr_2O_4和MgAl_2O_4中Cr/Al空位形成能的第一原理计算”J.Appl.Phys.. 94[8]。

F.Oba: "Effective doping in cubic Si3N4 and Ge3N4: A first principles study"J.Am.Ceram.Soc.. 85. 97-100 (2003)

F.Oba：“立方 Si3N4 和 Ge3N4 中的有效掺杂：第一原理研究”J.Am.Ceram.Soc.. 85. 97-100 (2003)

I.Tanaka: "PFirst principles calculation of ELNES by LCAO methods"J.Electron Microscopy. 51. S107-S112 (2002)

I.Tanaka：“通过 LCAO 方法计算 ELNES 的第一原理”J.Electron Microscopy。