Simulative calculation and analysis of structural, elastic and electronic properties of CdGeAs₂

The structural, elastic and electronic properties of CdGeA₂ have been investigated using the plane wave pseudopotential method based on density functional theory. The structure of CdGeAs₂ can be characterized by six independent elastic constants, and the mechanical stability, ductility and strong elastic anisotropy of CdGeAs₂ were confirmed by the calculated elastic properties. The contribution of the different bands was analyzed from total and partial densities of states. The calculated structural parameters and elastic constants are in good agreement with the experimental values. CdGeAs₂ has a direct band gap of 0.05 eV and it has some covalent features. Furthermore, from the electron density contour as well as Mulliken bond populations, it is found that the Cd-As bond possesses stronger covalence than the Ge-As bond.