First-Principles Study on Electronic Structure and Spin State of Rutile (Ti,Co)O2 by Self-Interaction-Corrected Local Density Approximation: Role of Oxygen Vacancy

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概要

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• Electronic structure of rutile-TiO2 based dilute magnetic semiconductors (DMS) are investigated within self-interaction-corrected local density approximation (SIC-LDA). These results are compared with those calculated within standard LDA. We employ the Korringa--Kohn--Rostoker method combined with coherent potential approximation. It is found that high-spin state in (Ti,Co)O2 with O vacancy is predicted in the SIC-LDA. This result is in good agreement with the experimental results. As a result, we find that O vacancy in (Ti,Co)O2 is the origin of Co2+ high-spin state and SIC-LDA is indispensable to describe the correct electronic structure and spin state of TiO2-based DMS.

• Japan Society of Applied Physicsの論文
• 2009-05-25

著者

• Toyoda Masayuki

  Research Center For Integrated Science Japan Advanced Institute Of Science And Technology

• Katayama Yoshida

  Graduate School Of Engineering Science Osaka University

• Kizaki Hidetoshi

  Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-853

• Sato Kazunori

  Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-853

• Katayama-Yoshida Hiroshi

  Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-853

• Sato Kazunori

  Osaka Univ. Osaka Jpn

• Kizaki Hidetoshi

  Graduate School Of Engineering Science Osaka University

• Sato Kazunori

  Graduate School Of Engineering Science Osaka University

• Katayama-Yoshida Hiroshi

  Graduate School of Engineering Science, Osaka University

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