Assessing Effects of van der Waals Corrections on Elasticity of Mg<sub>3</sub>Bi<sub>2−x</sub>Sb<sub>x</sub> in DFT Calculations

Assessing Effects of van der Waals Corrections on Elasticity of Mg<sub>3</sub>Bi<sub>2−x</sub>Sb<sub>x</sub> in DFT Calculations

As a promising room-temperature thermoelectric material, the elastic properties of Mg<sub>3</sub>Bi<sub>2−x</sub>Sb<sub>x</sub> (0 ≤ x ≤ 2), in which the role of van der Waals interactions is still elusive, were herein investigated. We assessed the effects of two...

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Bibliographic Details
Main Authors: Qing Peng, Xinjie Ma, Xiaoyu Yang, Shuai Zhao, Xiaoze Yuan, Xiaojia Chen
Format: Article
Language:English
Published: MDPI AG 2023-09-01
Series:Materials
Subjects:
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg<sub>3</sub>Bi<sub>2−x</sub>Sb<sub>x</sub>
Online Access:https://www.mdpi.com/1996-1944/16/19/6482

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https://www.mdpi.com/1996-1944/16/19/6482

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