三维三元化合物的丰富电子特性:Li7P3S11

IF 1.7 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Hsin-Yi Liu, Jhao-Ying Wu
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引用次数: 0

摘要

通过第一性原理计算,对 Li7P3S11 的电子特性进行了深入探讨。研究结果这项研究涵盖了以原子为主的错综复杂的价带和导带、空间电荷密度分布以及原子和轨道对范霍夫奇点贡献的细分。此外,该化合物宽而离散的能谱反映了键长的巨大变化及其高度各向异性的几何结构。复杂而不均匀的化学环境表明存在错综复杂的跳变积分。这项研究为了解锂-S 和 P-S 化学键中发生的关键多轨道杂化提供了宝贵的见解。为了验证理论预测,可以采用实验技术。通过将理论预测与实验数据相结合,可以全面了解 Li7P3S11 的几何和电子特性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Feature-rich electronic properties of three-dimensional ternary compound: Li7P3S11
PurposeThe theoretical findings serve as a foundation for further research into understanding sulfide-based solid-state electrolytes, ultimately advancing the progress of all-solid-state batteries.Design/methodology/approachThe electronic properties of Li7P3S11 are thoroughly explored through first-principles calculations.FindingsThis investigation encompasses the intricate atom-dominated valence and conduction bands, spatial charge density distribution and the breakdown of atom and orbital contributions to van Hove singularities. Additionally, the compound’s wide and discrete energy spectra reflect the substantial variations in bond lengths and its highly anisotropic geometric structure. The complex and nonuniform chemical environment indicates the presence of intricate hopping integrals.Originality/valueThis study provides valuable insights into the critical multiorbital hybridizations occurring in the Li-S and P-S chemical bonds. To validate the theoretical predictions, experimental techniques can be employed. By combining theoretical predictions with experimental data, a comprehensive understanding of the geometric and electronic characteristics of Li7P3S11 can be achieved.
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来源期刊
CiteScore
3.70
自引率
5.00%
发文量
60
期刊介绍: Multidiscipline Modeling in Materials and Structures is published by Emerald Group Publishing Limited from 2010
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