The ${\text{Ga}}_4{\text{Sb}}_6{\text{Te}}_3$ compound on the $\text{GaSb}\text{–}{\text{Sb}}_2{\text{Te}}_3$ pseudobinary tie‐line is proposed in the literature as a phase change material with high crystallization temperature. Herein, the crystal structure of this compound is uncovered by means of a genetic algorithm and electronic structure calculations based on density functional theory. As opposed to the parent GaSb compound which crystallizes in the zincblende structure, the ${\text{Ga}}_4{\text{Sb}}_6{\text{Te}}_3$ compound features an octahedral‐like coordination for Ga as well as for Sb and Te atoms. Other structures close in energy to the ground state are also proposed, including some with a tetrahedral‐like coordination of Ga atoms. Raman spectra computed within density functional perturbation theory and an empirical Bond Polarizability Model are shown to be able to discriminate among the different possible local environments of Ga atoms.

中文翻译：

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Ga4Sb6Te3晶体相变化合物的第一性原理研究

这 ${\text{嘎}}_4{\text{锑}}_6{\text{特}}_3$ 复合的 $\text{砷化镓}\text{–}{\text{锑}}_{\mathrm{2个}}{\text{特}}_3$伪二元连接线在文献中被提出为具有高结晶温度的相变材料。在此，通过遗传算法和基于密度泛函理论的电子结构计算来揭示该化合物的晶体结构。与在闪锌矿结构中结晶的母体GaSb化合物相反，${\text{嘎}}_4{\text{锑}}_6{\text{特}}_3$该化合物对Ga以及Sb和Te原子具有八面体状的配位作用。还提出了在能量上接近基态的其他结构，包括一些Ga原子具有四面体配位的结构。在密度泛函摄动理论和经验键极化率模型中计算得出的拉曼光谱能够区分Ga原子的各种不同局部环境。