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

被引：0
作者：
Su, Yala [1 ]
Wang, Yan [1 ]
Zhou, Nan [2 ]
机构：
[1] Hohhot Vocat Coll, Dept Mech & Elect Engn, Hohhot 010070, Peoples R China
[2] Dalian Univ Technol, Sch Phys & Optoelect Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2024年 / 856卷
关键词：
Vibrational modes; Infrared reflectivity; First-principles calculations; Born effective charge; Crystal Al3BC3; MECHANICAL-PROPERTIES; ALUMINUM; 1ST-PRINCIPLES; ZNO;
D O I：
10.1016/j.cplett.2024.141635
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：7
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