First-principles calculations of the structural, mechanical, electronic and bonding properties of (CrB₂)_n CrAl with n = 1, 2, 3

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• 作者：Xiaohong Li^a ; ^b ; ^d ; ^{lorna639@126.com} ; Maurí ; cio Chagas da Silva^b ; Dennis R. Salahub^b ; ^c
• 关键词：Electronic structure ; Mechanical properties ; Band crossing ; (CrB2)nCrAl ; First-principles calculations
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 March 2017
• 年：2017
• 卷：698
• 期：Complete
• 页码：291-303
• 全文大小：4022 K
• 卷排序：698

文摘

Cr2AlB2, Cr3AlB4 and Cr4AlB6 crystals are considered metallic compounds. Cr4AlB6 should have more electron carriers than Cr2AlB2 and Cr3AlB4. A small increase of electronic carriers was observed for the slab models. QTAIM analysis confirms the covalency of BB bonds, the ionicity of AlB bonds.