期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 108, 期 -, 页码 153-159出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2015.06.034
关键词
Perovskite crystals; Elastic properties; Density functional theory
By applying density functional theory (DFT) approximations, we present a first principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO3. In order to improve the accuracy of calculations, at first we select the most appropriate DFT approaches according to their performance in reproducing the low-temperature crystalline structure and the electronic density of states. Then, we continue with the single-crystal elastic constants and mechanical stability for the most common rhombohedral as well as high-temperature cubic and strain-induced monoclinic phases. Together with the calculated single-crystal elastic constants, the deduced polycrystalline properties, including bulk, shear, and Young's moduli, Poisson's ratio, Vickers hardness, sound velocities, Debye temperature, and anisotropy indexes, remedy the existing gap of knowledge about the elasticity of LaNiO3, at least from a theoretical standpoint. It turns out that all three considered structures are mechanically stable, behave in a ductile manner, and their overall anisotropy is not strongly pronounced. Besides, rhombohedral and monoclinic phases show a similar polycrystalline behavior indicating that LaNiO3 is able to retain its bulk mechanical properties when grown in thin-film form. (C) 2015 Elsevier B.V. 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