First-Principles Investigation of Structural, Electronic, Phonon and Thermoelectric Properties of Ir2YSi (Y = Be, Ca and Sr) Heusler
This work presents a first-principles study of the structural, mechanical, dynamical, electronic, and thermoelectric properties of the ternary Heusler compounds Ir 2 YSi (Y = Be, Ca, Sr). These materials crystallize in the cubic L2 1 structure (space group [Formula: see text]) and are found to be thermodynamicall...