Pressure-Induced Structural Transition and Enhancement of Energy Gap of CuAlO2

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概要

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• By using first-principles calculations, we studied the stable crystal structures and energy gaps of CuAlO2 under high pressure. Our simulation shows that CuAlO2 transforms from a delafossite structure to a leaning delafossite structure. The critical pressure of the transition was determined to be 60 GPa. The energy gap of CuAlO2 increases through the structural transition due to the enhanced covalency of Cu 3d and O 2p states. We found that a chalcopyrite structure does not appear as a stable structure under high pressure.

• 2011-02-15

著者

• Nakanishi Akitaka

  Division Of Frontier Materials Science Graduate School Of Engineering Science Osaka University

• Katayama-Yoshida Hiroshi

  Division of Frontier Materials Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

• Nakanishi Akitaka

  Division of Frontier Materials Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

関連論文

• Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi_2 in a High-Pressure AlB_2 Phase(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation
• Pressure-Induced Structural Transition and Enhancement of Energy Gap of CuAlO2

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