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高压下GaAs和AlAs结构及弹性性质的第一原理计算(英文) 被引量：2

First-principles calculations for the structural and elastic properties of GaAs and AlAs under different pressures
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摘要 基于第一性原理平面波超软赝势密度泛函理论方法计算了ZB-GaAs,RS-GaAs,CsCl-GaAs,NiAs-GaAs,WZ-GaAs和ZB-AlAs,RS-AlAs,NiAs-AlAs的结构参数、体弹模量及体弹模量对压强的一阶导数.计算了GaAs和AlAs在不同压强下的弹性常数,以及不同结构间的相变压强.得到了比较满意的计算结果. A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory （DFT） is employed to calculate the structural and lattice parameters, the bulk modulus B0 and its pressure derivative B0 of the ZB-GaAs, RS-GaAs, CsCI-GaAs, NiAs-GaAs, WZ-GaAs and ZB-A1As, RS-AIAs, NiAs-A1As. The elastic parameters of the GaAs and AlAs are calcu- lated. We also calculate the phase transition pressures between different phases of GaAs and AlAs. Our results are satisfactory and consistent with the other results.
作者 崔红玲 李丹 吕世杰 姬广富
机构地区 河南科技大学物理与工程学院 攀枝花学院材料工程学院 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国家重点实验室
出处 《四川大学学报（自然科学版）》 CAS CSCD 北大核心 2013年第5期1032-1038,共7页 Journal of Sichuan University(Natural Science Edition)
基金 国家自然科学基金(11247262)
关键词 弹性性质 密度泛函 GaAs和AlAs elastic properties, density functional theory, GaAs and AlAs
分类号 O64 [理学—物理化学]
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同被引文献38

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四川大学学报（自然科学版）
2013年 第5期

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