Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory
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- 作者：Takayoshi Ishimotoa ; b ; ishimoto@ifrc.kyushu-u.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Yumi Itoa ; Tomofumi Tadab ; c ; Ryo Oikeb ; d ; Takashi Nakamurab ; d ; Koji Amezawab ; d ; Michihisa Koyamaa ; b ; e ; koyama@ifrc.kyushu-u.ac.jp" class="auth_mail" title="E-mail the corresponding author
- 关键词：LaCoO3 ; Spin state ; Temperature effect ; X-ray absorption spectra ; Density of states ; Density functional theory
- 刊名：Solid State Ionics
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：285
- 期：Complete
- 页码：195-201
- 全文大小：1109 K
文摘
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X-ray absorption spectra of Co 2p in LaCoO3 were studied theoretically.
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Temperature effects were considered for electronic structures of LaCoO3.
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High-spin state increased in coexistent spin states with increasing temperature.
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Change of Co-O was sensitive for electronic structure of intermediate-spin state.