By Daniel S. P. Tanner and others

Si*_{y}*Ge*_{1-x-y}*(C,Sn,Pb)*_{x}* alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid Heyd-Scuzeria-Ernzerhof exchange-correlation functionals - we compute the lattice parameters, relaxed and inner elastic constants, and internal strain (Kleinman) parameters for elemental (diamond) group-IV... Show more

October 22, 2021

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Fully analytic valence force fields for the relaxation of group-IV semiconductor alloys: elastic properties of group-IV materials calculated from first principles

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