The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory（DFT）,are performed to investigate the structural,elastic,dielectric,and vibrational properties of aluminum arsenide（AlAs） with a zinc-blende（B3） structure and a nickel arsenide（B81） structure unde...

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Published inChinese physics B Vol. 22; no. 2; pp. 366 - 371
Main Author 李兴秀 陶小马 陈红梅 欧阳义芳 杜勇
Format Journal Article
LanguageEnglish
Published 01.02.2013
Subjects
Dielectric properties
Elastic constants
Hydrostatic pressure
Mathematical analysis
Nickel
Phase transformations
Pseudopotentials
Softening
从头计算
动力学性质
密度泛函理论
弹性常数
振动特性
晶格
静态介电常数
静水压力
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/22/2/026201

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Summary:Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory（DFT）,are performed to investigate the structural,elastic,dielectric,and vibrational properties of aluminum arsenide（AlAs） with a zinc-blende（B3） structure and a nickel arsenide（B81） structure under hydrostatic pressure.Firstly,the path for the phase transition from B3 to B81 is confirmed by analyzing the energies of different structures,which is in good agreement with previous theoretical results.Secondly,we find that the elastic constants,bulk modulus,static dielectric constants,and the optical phonon frequencies vary in a nearly linear manner under hydrostatic pressure.What is more,the softening mode of the transversal acoustic mode at the X point supports the phase transition in AlAs.
Bibliography:Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory（DFT）,are performed to investigate the structural,elastic,dielectric,and vibrational properties of aluminum arsenide（AlAs） with a zinc-blende（B3） structure and a nickel arsenide（B81） structure under hydrostatic pressure.Firstly,the path for the phase transition from B3 to B81 is confirmed by analyzing the energies of different structures,which is in good agreement with previous theoretical results.Secondly,we find that the elastic constants,bulk modulus,static dielectric constants,and the optical phonon frequencies vary in a nearly linear manner under hydrostatic pressure.What is more,the softening mode of the transversal acoustic mode at the X point supports the phase transition in AlAs.
mechanical properties,lattice dynamic properties,dielectric properties
11-5639/O4
Li Xing-Xiu , Tao Xiao-Ma , Chen Hong-Mei , Ouyang Yi-Fang , Du Yong（1） College of Physical Science and Technology, Guangxi University, Nanning 530004, China ;2） State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/22/2/026201