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首页> 外文期刊>Journal of Crystal Growth >An empirical potential approach to structural stability of GaN_xAs_(1-x)
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An empirical potential approach to structural stability of GaN_xAs_(1-x)

机译：GaN_xAs_（1-x）结构稳定性的经验势方法

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摘要

Structural stability of GaN_xAs_(1-x) including zinc blende (ZB)-wurtzite (W) structures and miscibility is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies of ZB and W forms are calculated for bulk GaN_xAs_(1-x) over the entire concentration range. The calculated results predict that the structural phase transition from ZB to W occurs at x～0.4, which differs from x～0.7 estimated by electrostatic energy contributions. The shift of the ZB-W structural transition concentration toward x～0.4 is clarified in terms of difference in bond length between ZB-and W-GaN_xAS_(1-x). Based on these findings, the miscibility of GaN_xAs_(1-x) is discussed by excess energy calculations.
机译：基于新开发的经验电势，系统地研究了GaN_xAs_（1-x）的结构稳定性，包括锌共混物（ZB）-纤锌矿（W）结构和可混溶性，该经验电势由于键合电荷和离子电荷而吸收了静电能。使用经验电势，在整个浓度范围内，对块状GaN_xAs_（1-x）的ZB和W形式的系统能进行计算。计算结果表明，从ZB到W的结构相变发生在x〜0.4，这与静电能贡献估计的x〜0.7不同。通过ZB-和W-GaN_xAS_（1-x）之间的键长差异，阐明了ZB-W结构转变浓度向x〜0.4的位移。基于这些发现，通过多余的能量计算来讨论GaN_xAs_（1-x）的可混溶性。

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