An analysis of the electronic structure and chemical bonding in glassy Sb₂Te₃ is carried out by means of density functional theory calculations, on a computer model generated by ab initio molecular dynamics. A significant antibonding character of electronic states below the Fermi level is observed, which is the characteristic feature of phase‐change memory materials. Near‐linear chains, with alternating long and short bonds, are found to be an important geometric structural pattern related to this antibonding signature. The electronic structure and chemical bonding analysis, herein, reveals an emergent character of hypervalent interactions in the amorphous phase of Sb₂Te₃. The intimate link between these near‐linear chains, hypervalent interactions, and the fast‐switching properties of this technologically important material provides valuable information for the future development of phase‐change memory materials.

中文翻译：

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关于非晶态Sb2Te3的化学键合

通过从头算分子动力学生成的计算机模型，通过密度泛函理论计算，对玻璃态Sb ₂ Te ₃中的电子结构和化学键进行了分析。低于费米能级的电子态具有显着的抗键合特性，这是相变存储材料的特征。发现具有交替的长键和短键的近线性链是与此反键特征相关的重要几何结构模式。本文的电子结构和化学键合分析揭示了Sb ₂ Te ₃非晶相中高价相互作用的新兴特征。。这些近线性链，高价相互作用以及这种技术上重要的材料的快速切换特性之间的紧密联系为相变存储材料的未来发展提供了有价值的信息。