Density functional study of the structure, thermodynamics and electronic properties of CdGeAs2

Structural, thermodynamic and electronic properties of CdGeAs2 with chalcop yrite structure are investigated in the framework of density functional the ory. We employ the linear combination of atomic orbitals method with the Ga ussian basis sets and present the results for the equation of state, the Gr uneisen constant, the electronic band structure and the pressure coefficien ts of the valence and conduction levels in CdGeAs2.