期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 73, 期 1, 页码 109-114出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2011.10.022
关键词
Inorganic compounds; Ab initio calculations; Elastic properties; Acoustic properties
The band structure, density of states, charge densities, and elasticity-relevant properties of BaAlBO3F2 are obtained by first-principles density functional calculations within the generalized gradient approximation. Other elasticity-relevant constants, such as the the Young's modulus. Poisson ratio, velocity of acoustic waves, and the Debye temperature are also deduced from the elastic constants. Bonding analysis demonstrates that BaAlBO3F2 has different bonding properties between basal (ab) plane and c axis. The analyses on elasticity-relevant properties indicate BaAlBO3F2 is mechanically stable and anisotropic. It is also shown that BABF is an ionic crystal with brittle character. Our these results give a reasonable explanation for the experimental finding that BaAlBO3F2 is apt to crack along c axis. Proceeding from Christoffel equation, we discuss the propagation properties of acoustic modes in BaAlBO3F2 to give a theoretical guidance for measuring its elastic constants. Research shows that the calculated average velocities of longitudinal and transverse modes from Christoffel equation are in good agreement with those from classic Debye model. (C) 2011 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据