文章基本信息

标题：Newly Synthesized Ti 5 Al 2 C 3 : Electronic and Optical Properties by First-principles Method
其他标题：Newly Synthesized Ti5Al2C3: Electronic and Optical Properties by First-principles Method
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作者：M. S. Ali ; A. K. M. A. Islam ; M. A. Hossain 等
期刊名称：Journal of Scientific Research
印刷版ISSN：2070-0237
电子版ISSN：2070-0245
出版年度：2012
卷号：4
期号：3
页码：569-575
DOI：10.3329/jsr.v4i3.9891
语种：English
出版社：Rajshahi University
摘要：A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band structure and optical properties are reported for the first time. It is seen that Ti 3d electrons mainly contribute to the DOS at the Fermi level, and should be involved in the conduction properties. The parameters of optical properties (dielectric functions, absorption spectrum, conductivity, energy-loss spectrum and reflectivity) for Ti5Al2C3 are calculated and discussed. The material has a large positive static dielectric constant of 130 which indicates it to be a good dielectric material. Further the reflectivity of Ti5Al2C3 is high in the infrared-visible-UV region up to ~ 9.7 eV showing promise as a good coating material to avoid solar heating.© 2012 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi: http://dx.doi.org/10.3329/jsr.v4i3.9891 J. Sci. Res. 4 (3), 569-575 (2012)
关键词：Physics;Ti5Al2C3; First-principles; Electronic structure; Optical properties