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We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (M = Mn, Fe, Co) with C15, C14 and C36 structures. We used the density functional theory within the framework of both pseudo-potentials and plane wave basis using VASP (Vienna Ab Initio Software Package). The calculated equilibrium structural parameters...
The correlations between electronic and optical properties of pure MO3 (M=Mo, W) and the effect of Li intercalated in the matrix are investigated within density functional theory using both the revised gradient-corrected Perdew–Burke–Ernzerhof (GGA-PBE), GGA+U and HSE06 functional frameworks along with ab initio pseudopotentials method. Calculation performed with HSE06 functional proves that all these...
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