First principles study on the dielectric and infrared properties of single crystal Al3BC3

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-19 DOI:10.1016/j.cplett.2024.141635

引用次数: 0

Abstract

The dielectric and infrared vibrational properties of single crystal Al₃BC₃ were computed using density functional perturbation theory. Utilizing a group theory approach, the frequencies and vibrational modes of all the infrared active modes at the Brillouin zone center were determined. The study explored the dielectric function, infrared reflectivity, and Born effective charge of Al₃BC₃ in directions both parallel and perpendicular to the c-axis. The analysis of the Born effective charge confirmed the existence of strong covalent bonds between B and C, as well as ionic bonds between Al and C in Al₃BC₃ ceramics.

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单晶 Al3BC3 介电和红外特性的第一性原理研究

利用密度泛函扰动理论计算了单晶 Al3BC3 的介电和红外振动特性。利用群论方法，确定了布里渊区中心所有红外活跃模式的频率和振动模式。研究探讨了 Al3BC3 在平行和垂直于 c 轴方向上的介电函数、红外反射率和博恩有效电荷。对 Born 有效电荷的分析证实了 Al3BC3 陶瓷中存在 B 和 C 之间的强共价键以及 Al 和 C 之间的离子键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.