First-Principles Calculations for Pressure-Induced Structural Transition of Sr2CuO3

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概要

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• We investigate the pressure-induced structural transition of Sr2CuO3 using first-principles calculations. A structural transition with the space-group change from Immm to Ammm is found around 34 GPa, which is in good agreement with experiment (30 GPa). It is concluded that a change in the coordination number of Sr ion in Sr2CuO3 with Ammm plays a crucial role on determining the relative stability when pressure is applied.

• 2012-09-15

著者

• Kodera Mitsuru

  The Institute of Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047, Japan

• OGUCHI Tamio

  The Institute of Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047, Japan

関連論文

• First-Principles Calculations for Pressure-Induced Structural Transition of Sr2CuO3
• First-Principles Study of X-ray Absorption Spectra of FeS

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