First-principles calculations of electronic, optical and elastic Properties of Y8CoIn3
Electrical Engineering and Information & Communication Technology（2014）
摘要
A theoretical study of optimized crystal structure with electronic, optical and elastic properties of newly synthesized Y8CoIn3 is performed by using the first-principles pseudo-potential plane-wave method within the Generalized Gradient Approximation (GGA) in the scheme of Perdew-Burke-Ernzerhof (PBE). It is found that mainly 3d electrons of Yttrium (Y) and Cobalt (Co) contribute to DOS, which can influence the conduction phenomenon. The indirect band gap of this compound is found to be 0.034 eV. The optical properties such as dielectric function, refractive index, absorption coefficient and conductivity are calculated and explained. Based on the calculation of stress tensor it is found that Y8CoIn3 possesses anisotropic elastic property. Mechanical properties such as bulk and shear modulus, Young's modulus, Poisson's ratio for Y8CoIn3, in the frame work of Voigt-Reuss-Hill, are also calculated. Furthermore, Debye temperature and transverse and longitudinal sound velocities were calculated by using obtained elastic constants.
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关键词
apw calculations,debye temperature,poisson ratio,young's modulus,ab initio calculations,absorption coefficients,acoustic wave velocity,cobalt alloys,crystal structure,dielectric function,elastic constants,elasticity,electrical conductivity,electronic density of states,energy gap,indium alloys,pseudopotential methods,refractive index,shear modulus,yttrium alloys,3d electrons,pbe functional,perdew-burke-ernzerhof functional,voigt-reuss-hill,y8coin3,absorption coefficient,anisotropic elastic property,bulk modulus,conduction phenomenon,density-of-states,electronic properties,first-principles pseudopotential plane-wave method,generalized gradient approximation,indirect band gap,longitudinal sound velocities,mechanical properties,optical properties,optimized crystal structure,stress tensor,transverse sound velocities,electronic structure,first principle method,optical property
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