Structural and elastic DFT study of four structures for Cu₂ZnSnS₄ under high pressure

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• 作者：Yifen Zhao^a ; Decong Li^b ; Zuming Liu^a ; ^{zmliupv@126.com}
• 关键词：Cu2ZnSnS4 ; Density functional theory calculation ; Structural property ; Elastic property
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：696
• 期：Complete
• 页码：86-95
• 全文大小：2457 K
• 卷排序：696

文摘

Four Cu2ZnSnS4 structures have been investigated under pressure. For the four structures, phase transitions or mixed crystals occur under pressure. Mechanical stability of all four structures cannot be met with increasing pressure.