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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Ab initio study of the structure and chemical bonding of stable Ge_3Sb_2Te_6
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Ab initio study of the structure and chemical bonding of stable Ge_3Sb_2Te_6

机译：从头开始研究稳定的Ge_3Sb_2Te_6的结构和化学键

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摘要

The atomic arrangements and chemical bonding of stable Ge_3Sb_2Te_6, a phase-change material, have been investigated by means of ab initio total energy calculations. The results show that an ordered stacking of Ge-Te-Ge-Te-Sb-Te-Te-Sb-Te-Ge-Te-is the most stable configuration in respect that the-Sb-Te-Te-Sb-configuration enhances the structure stability as analyzed by electron localization function (ELF) and bond energies. Ge_3Sb_2Te_6 shows the character of a p-type semiconductor as seen from the density of states. The chemical bonding of Ge_3Sb_2Te_6 is rather inhomogeneous; strong and weak covalence coexist between Te and Sb atoms, while the strength of the covalent bonding between Te and Ge atoms of various Te-Ge bonds is very close, whereas the interaction between the neighboring Te layers is a van der Waals-type weak bond. The bonding character of Ge_3Sb_2Te_6 is assumed to be applied to the other pseudobinary nGeTe·mSb_2Te_3 phase-change materials.
机译：通过从头算总能量计算，研究了相变材料稳定的Ge_3Sb_2Te_6的原子排列和化学键合。结果表明，相对于-Sb-Te-Te-Sb-构型增强，Ge-Te-Ge-Te-Sb-Te-Te-Sb-Te-Ge-Te-的有序堆叠是最稳定的构型通过电子本地化功能（ELF）和键能分析的结构稳定性。从状态密度来看，Ge_3Sb_2Te_6表示p型半导体的特性。 Ge_3Sb_2Te_6的化学键很不均匀; Te和Sb原子之间共存有强共价键和弱共价键，而各种Te-Ge键的Te和Ge原子之间的共价键强度非常接近，而相邻Te层之间的相互作用是范德华型弱键。假定Ge_3Sb_2Te_6的键合特性适用于其他伪二进制nGeTe·mSb_2Te_3相变材料。

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