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Electronic Structure and Transport Phenomenon in Y-Intercalated LiSi Intermetallic

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We have studied the electronic structure of silicon based lithiated compounds LiSi, YSi and LiYSi by ab initio methods. The valence charge density, energy bands and density of states were calculated using FP-LAPW method in the framework of density functional theory. Furthermore, in order to understand the optical properties, the dielectric function, absorption coefficient, refractive index etc. were calculated for radiation up to 14 eV. We have also calculated the temperature dependent transport properties such as electrical and thermal conductivities. From the temperature dependent electronic specific heat, we obtain the coefficient γ which confirms the number of states at Fermi energy level.
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Keywords: DFT; Electronic Structure; Optical Properties; Transport Properties

Document Type: Research Article

Affiliations: 1: Department of Physics, Mewar University, Chittorgarh, Rajasthan, India 2: Theoretical Condensed Matter Physics Laboratory, Department of Physics, Feroze Gandhi College, Raebareli 229001 U.P, India

Publication date: November 1, 2016

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