First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: <i>X</i>P (<i>X</i> = Al, Ga, or In) in the <i>P</i>6<sub>4</sub>22 Phase

First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: <i>X</i>P (<i>X</i> = Al, Ga, or In) in the <i>P</i>6<sub>4</sub>22 Phase

The structural, mechanical, electronic, and thermal properties, as well as the stability and elastic anisotropy, of <i>X</i>P (<i>X</i> = Al, Ga, or In) in the <i>P</i>6<sub>4</sub>22 phase were studied via density functional theory (DFT) in this work....

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Bibliographic Details
Main Authors: Junjie Miao, Changchun Chai, Wei Zhang, Yanxing Song, Yintang Yang
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:Materials
Subjects:
iii-phosphide
<i>p</i>6<sub>4</sub>22 phase
density functional theory
mechanical properties
band-gap properties
thermal properties
Online Access:https://www.mdpi.com/1996-1944/13/3/686

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