First-Principles Study of Mechanical Properties of Pb(Zr<sub>x</sub>Ti<sub>1−x</sub>)O<sub>3</sub> in the Cubic and Tetragonal Phase

First-Principles Study of Mechanical Properties of Pb(Zr<sub>x</sub>Ti<sub>1−x</sub>)O<sub>3</sub> in the Cubic and Tetragonal Phase

In this study, we employed the first-principles method based on density functional theory to calculate the elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and density of states for both cubic and tetragonal phases of Pb(Zr<sub>x</sub>Ti<sub>1−x<...

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Bibliographic Details
Main Authors: Xudong Ran, Shaolan Zhou, Shaowen Zhou, Wei Lei, Lin Xiang, Yang Wu, Bingfei Hu, Jianquan Tao, Qiang Chen
Format: Article
Language:English
Published: MDPI AG 2025-02-01
Series:Crystals
Subjects:
first principles
Pb(Zr<sub>x</sub>Ti<sub>1−x</sub>)O<sub>3</sub>
cubic and tetragonal phases
mechanical properties
Online Access:https://www.mdpi.com/2073-4352/15/2/160
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