Study of the electronic, bonding, elastic and acoustic properties of covellite via first principles

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Study of the electronic, bonding, elastic and acoustic properties of covellite via first principles

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作者：Zhenlong Lv^a ; ^{9902883@haust.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Hongling Cui^a ; Haiming Huang^a ; Xiaohong Li^a ; Hui Wang^a ; ^{nkxirainbow@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Guangfu Ji^b
关键词：Inorganic compound ; Electronic property ; Elastic property ; Acoustic property ; First-principles calculation
刊名：Journal of Alloys and Compounds
出版年：2017
出版时间：25 January 2017
年：2017
卷：692
期：Complete
页码：440-447
全文大小：1513 K

文摘

•: LDA and GGA-PBESOL are found suitable for studying properties of covellite.
•: Calculated electronic properties explain the corresponding experimental findings well.
•: Studies show that covellite is mechanically stable but anisotropic.
•: Close relation exists between C₄₄ and the c-axis easy-cracked property of covellite.
•: Slowness curves are computed and discussed to investigate the acoustic properties.

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