Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation

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	Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation; Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation
	S. Q. Wang
	2009 ; 2009
发表期刊	Physica Status Solidi B-Basic Solid State Physics ; Physica Status Solidi B-Basic Solid State Physics
ISSN	0370-1972 ; 0370-1972
卷号	246 期号:7 页码:1618-1627
摘要	The temperature dependences of the Gruneisen parameter, heat capacity, bulk modulus and linear thermal expansion coefficient of sixteen III-V zincblende compounds are studied by first-principles response-function calculations. The fundamental relationships among these physical parameters are explored. Negative thermal expansions at lower temperature are found in most of these III-V phases except for the nitrides and boron compounds. By analyzing the cell-volume dependences of the phonon spectrum, it is found that the phases with a negative thermal expansion show a significant acoustic phonon weakening at the X-point in their phonon dispersion, while slight weakening is only seen around the L-point for those boron phases. There is no sign of phonon weakening in the nitrides. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim; The temperature dependences of the Gruneisen parameter, heat capacity, bulk modulus and linear thermal expansion coefficient of sixteen III-V zincblende compounds are studied by first-principles response-function calculations. The fundamental relationships among these physical parameters are explored. Negative thermal expansions at lower temperature are found in most of these III-V phases except for the nitrides and boron compounds. By analyzing the cell-volume dependences of the phonon spectrum, it is found that the phases with a negative thermal expansion show a significant acoustic phonon weakening at the X-point in their phonon dispersion, while slight weakening is only seen around the L-point for those boron phases. There is no sign of phonon weakening in the nitrides. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;sqwang@imr.ac.cn ; chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;sqwang@imr.ac.cn
关键词	Ab-initio Calculation Ab-initio Calculation Bond-charge Model Bond-charge Model Space Gaussian Space Gaussian Pseudopotentials Pseudopotentials Temperature Thermal-expansion Temperature Thermal-expansion Lattice-dynamical Lattice-dynamical Properties Properties Pressure Dependences Pressure Dependences Gruneisen Parameters Gruneisen Parameters Phonon Phonon Dispersions Dispersions Elastic Properties Elastic Properties Electron-gas Electron-gas
URL	查看原文 ; 查看原文
WOS记录号	WOS:000268659100027 ; WOS:000268659100027
引用统计	被引频次：16[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32375
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Q. Wang. Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation, Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation[J]. Physica Status Solidi B-Basic Solid State Physics, Physica Status Solidi B-Basic Solid State Physics,2009, 2009,246, 246(7):1618-1627, 1618-1627.
APA	S. Q. Wang.(2009).Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation.Physica Status Solidi B-Basic Solid State Physics,246(7),1618-1627.
MLA	S. Q. Wang."Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation".Physica Status Solidi B-Basic Solid State Physics 246.7(2009):1618-1627.