Structural, electronic, mechanical, dielectric and optical properties of TiSiO₄: First-principles study

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• 作者：Hao Liu^a ; ^b ; ^c ; Zheng-Tang Liu^d ; Juan Ren^e ; Qi-Jun Liu^a ; ^b ; ^{qijunliu@home.swjtu.edu.cn}
• 关键词：A ; TiSiO4 ; D ; Elastic properties ; D ; Electronic properties ; E ; First-principles calculations
• 刊名：Solid State Communications
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：251
• 期：Complete
• 页码：43-49
• 全文大小：1163 K
• 卷排序：251

文摘

Physical properties of three phases of TiSiO4 have been calculated and analyzed. CrVO4 phase shows a brittle manner and the others behave in a ductile manner. Three phases of TiSiO4 are mechanically stable. Zircon phase having largest static dielectric constant is about 24.52.