An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc_2AlC MAX compound

作     者：M A Ali M T Nasir M R Khatun A K M A Islam S H Naqib 

作者机构：Department of Physics Chittagong University of Engineering and Technology Department of Arts & Sciences Bangladesh Army University of Science and Technology Department of Physics University of Rajshahi International Islamic University Chittagong 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第10期

页      面：103-108页

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学] 

主　　题：MAX compound phonon dispersion thermodynamical properties optical properties 

摘      要：The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2 Al C are calculated using density functional theory(DFT). The structural properties of ScAlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy(F), internal energy(E), entropy(S), and specific heat capacity(Cv) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.