期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 80, 期 2, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.80.024706
关键词
transparent conductive oxide; delafossite structure; pressure effect; energy gap; first-principle calculation
资金
- 21st century COE Core Research and Advanced Education Center for Materials Science and Nano Engineering
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.
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