P31. رسانندگي اپتيكي در ماده لانتانيم آنتيموني

Optical Conductivity in LaSb

در اين مقاله رسانندگي اپتيكي لانتانيم آنتيموني با روش نظريه تابعي چگال به صورت تءوري محاسبه شده است. اين مطالعات كمك مي كند تا ديد بهتر از ساختار اين ماده داشته باشيم. اين محاسبات با استفاده از كد اسپرسو انجام گرفته است. ساختار نواري و چگالي حالات اين ماده در حضور و غياب جفت شدگي اسپين مدار رسم شده اند.

In this paper, we investigated the optical conductivity of lanthanum antimony (LaSb) from first principle density functional theory (DFT) calculations. The study of the optical functions of solids helps to give a better understanding of the electronic structure. First principles density functional theory calculations have been employed to compute the structural and electronic properties of laSb using the QUANTUM ESPRESSO code. The projector augmented wave (PAW) Potentials are employed to describe the core electrons and the generalized gradient approximation (GGA) of Perdew, Burke and Ernzernhof (PBE) functional is adopted for exchange and correlation. We have plotted the band structure, density of states in the absence and presence of spin-orbit coupling and the real part of optical conductivity in the absence of spin-orbit coupling. Considering the optical properties results as theoretically, greatly facilitate the interpretation of observed properties in LaSb which in turn provide a deeper understanding of the electronic structures in LaSb.