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 in | Chinese physics B Vol. 22; no. 2; pp. 366 - 371 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.02.2013
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 1741-4199 |
| DOI | 10.1088/1674-1056/22/2/026201 |
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| Abstract | 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. |
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| AbstractList | 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. 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 (B8 sub(1)) structure under hydrostatic pressure. Firstly, the path for the phase transition from B3 to B8 sub(1) 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. |
| Author | 李兴秀 陶小马 陈红梅 欧阳义芳 杜勇 |
| AuthorAffiliation | College of Physical Science and Technology, Guangxi University, Nanning 530004, China State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China |
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| Cites_doi | 10.1103/PhysRevB.41.1542 10.1016/j.mseb.2005.07.008 10.1103/PhysRevB.40.11934 10.1103/PhysRevLett.58.1861 10.1016/j.spmi.2006.05.005 10.1016/j.matchemphys.2010.08.072 10.1103/PhysRevB.28.3258 10.1103/PhysRevB.45.1019 10.1103/PhysRevLett.77.3865 10.1080/01411590903326628 10.1016/j.physleta.2008.06.010 10.1063/1.336070 10.1103/PhysRevB.70.035214 10.1103/PhysRevLett.68.3603 10.1103/PhysRevLett.72.2045 10.1103/PhysRevB.55.10337 10.1103/PhysRevB.67.165209 10.1016/S0022-3697(98)00278-9 10.1063/1.338352 10.1016/j.ssc.2005.08.030 10.1103/PhysRevB.75.174116 10.1103/PhysRevB.43.7231 10.1103/PhysRevB.37.10159 10.1103/PhysRevB.51.5678 10.1088/0953-8984/14/11/301 10.1016/j.matchemphys.2009.06.006 10.1109/JSTQE.2004.833891 10.1103/PhysRevB.47.4174 10.1103/PhysRevB.13.5188 10.1016/j.physb.2007.03.012 10.1016/j.commatsci.2010.08.014 10.1016/0927-0256(94)00080-V |
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| DocumentTitleAlternate | The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations |
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| Notes | 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 |
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| References | 22 23 Voigt W (33) 1928 24 25 26 27 28 (29) 2005 Murnaghan F D (30) 1944; 50 Hill R (35) 1952; 65 Segall M D (21) 2002; 14 Reuss A (34) 1929; 9 31 10 32 11 12 13 14 36 15 37 16 17 18 19 1 2 3 4 5 6 7 8 9 20 |
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| SubjectTerms | 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 |
| Title | The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations |
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