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Mechanical properties, Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO$_3$

Xiao Jia$^1$, Hong-Qi Zhang$^1$, Zheng Wang$^1$, Cheng-Lu Jiang$^{2,3}$, Qi-Jun Liu$^{2,3}$, Zheng-Tang Liu$^4$

Moscow University Physics Bulletin 2017. 72. N 4. P. 358

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We have preformed the first-principles calculations for the mechanical properties, Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO$_3$. The independent elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio were obtained, which were consistent with the available theoretical and experimental values. The mechanical stability and brittle/ductile behaviors of the eight phases of BaTiO$_3$ have been discussed. The calculated results indicated that the eight phases were all mechanically stable and behaved in a brittle manner. The calculated Born effective charge tensors shown the covalent Ti-O bond and ionic Ba-O bond. Moreover, the high frequency dielectric constants have been given.

Received: 2016 August 24
Approved: 2017 October 2
PACS:
62.20.-x Mechanical properties of solids
60.00.00 CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES
Rissian citation:
Xiao Jia, Hong-Qi Zhang, Zheng Wang, Cheng-Lu Jiang, Qi-Jun Liu, Zheng-Tang Liu.
Mechanical properties, Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO$_3$.
Вестн. Моск. ун-та. Сер. 3. Физ. Астрон. 2017. № 4. С. 358.
Authors
Xiao Jia$^1$, Hong-Qi Zhang$^1$, Zheng Wang$^1$, Cheng-Lu Jiang$^{2,3}$, Qi-Jun Liu$^{2,3}$, Zheng-Tang Liu$^4$
$^1$China Academy of Space Technology, Beijing 100094, People’s Republic of China
$^2$School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People’s Republic of China
$^3$Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031, People’s Republic of China
$^4$State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, People’s Republic of China
Issue 4, 2017

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