Long-Range Forces in Rock-Salt-Type Tellurides and How they Mirror the Underlying Chemical Bonding,Advanced Materials

当前位置： X-MOL 学术 › Adv. Mater. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Long-Range Forces in Rock-Salt-Type Tellurides and How they Mirror the Underlying Chemical Bonding
Advanced Materials ( IF 27.4 ) Pub Date : 2021-07-29 , DOI: 10.1002/adma.202100163
Jan Hempelmann ₁ , Peter C Müller ₁ , Philipp M Konze ₁ , Ralf P Stoffel ₁ , Simon Steinberg ₁ , Richard Dronskowski _{1,

2,

3}

Affiliation

Chemical bonding in main-group IV chalcogenides is an intensely discussed topic, easily understandable because of their remarkable physical properties that predestine these solid-state materials for their widespread use in, for instance, thermoelectrics and phase-change memory applications. The atomistic origin of their unusual property portfolio remains somewhat unclear, however, even though different and sometimes conflicting chemical-bonding concepts have been introduced in the recent years. Here, it is proposed that projecting phononic force-constant tensors for pairs of atoms along differing directions and ranges provide a suitable and quantitative descriptor of the bonding nature for these materials. In combination with orbital-based quantitative measures of covalency such as crystal orbital Hamilton populations (COHP), it is concluded that the well-established many-center and even n-center bonding is an appropriate picture of the underlying quantum-chemical bonding mechanism, supporting the recent proposal of hyperbonded phase-change materials.

中文翻译：

岩盐型碲化物中的长程力以及它们如何反映潜在的化学键

IV 族硫属化物中的化学键合是一个激烈讨论的话题，很容易理解，因为它们非凡的物理特性决定了这些固态材料在热电和相变存储器应用中的广泛应用。然而，尽管近年来引入了不同且有时相互冲突的化学键概念，但它们不寻常的属性组合的原子起源仍然有些不清楚。在这里，有人提出沿不同方向和范围为原子对投射声子力常数张量，为这些材料的键合性质提供了合适的定量描述。结合基于轨道的共价定量测量，如晶体轨道哈密顿布居 (COHP)，n 中心键合是潜在量子化学键合机制的恰当描述，支持最近提出的超键合相变材料。

更新日期：2021-09-14

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11