{"title":"单晶 Al3BC3 介电和红外特性的第一性原理研究","authors":"Yala Su , Yan Wang , Nan Zhou","doi":"10.1016/j.cplett.2024.141635","DOIUrl":null,"url":null,"abstract":"<div><p>The dielectric and infrared vibrational properties of single crystal Al<sub>3</sub>BC<sub>3</sub> 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 Al<sub>3</sub>BC<sub>3</sub> in directions both parallel and perpendicular to the <em>c</em>-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 Al<sub>3</sub>BC<sub>3</sub> ceramics.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141635"},"PeriodicalIF":2.8000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First principles study on the dielectric and infrared properties of single crystal Al3BC3\",\"authors\":\"Yala Su , Yan Wang , Nan Zhou\",\"doi\":\"10.1016/j.cplett.2024.141635\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The dielectric and infrared vibrational properties of single crystal Al<sub>3</sub>BC<sub>3</sub> 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 Al<sub>3</sub>BC<sub>3</sub> in directions both parallel and perpendicular to the <em>c</em>-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 Al<sub>3</sub>BC<sub>3</sub> ceramics.</p></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"856 \",\"pages\":\"Article 141635\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261424005773\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424005773","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
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。
First principles study on the dielectric and infrared properties of single crystal Al3BC3
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.
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.
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