Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory
Lemessa Asefa Eressa,
Zeleke Deressa Gerbi
Abstract:In this study, the structural, electronic, optical, elastic, and thermodynamic properties of Ytterbium chalcogenides YbX (X = S, Se and Te) were computed within the first principles using generalized gradient approximation (GGA) as implemented in the pseudopotential plane wave approach. The equilibrium total energy for YbX (X = S, Se, and Te) was calculated as a function of the energy cutoff, k-point grid, and lattice parameter. An optimized lattice parameter of 5.6, 5.66, and 6.136 Å were calculated for YbS, … Show more
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