Study of the electronic, bonding, elastic and acoustic properties of covellite via first principles
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- 作者：Zhenlong Lva ; 9902883@haust.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Hongling Cuia ; Haiming Huanga ; Xiaohong Lia ; Hui Wanga ; nkxirainbow@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Guangfu Jib
- 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
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LDA and GGA-PBESOL are found suitable for studying properties of covellite.
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Calculated electronic properties explain the corresponding experimental findings well.
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Studies show that covellite is mechanically stable but anisotropic.
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Close relation exists between C44 and the c-axis easy-cracked property of covellite.
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Slowness curves are computed and discussed to investigate the acoustic properties.