The structural and mechanical properties of CdN compound: A first principles study

First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCI, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized gradient approximations are used for modeling exchange–correlation effects. Our calculations indicate that CuS (B18) structure is energetically the most stable among the considered structures. The some basic physical properties such as lattice parameters, bulk modulus, and second-order elastic constants are calculated. We have also predicted the shear modulus, Young’s modulus, Poison’s ratio, Debye temperature, and sound velocities. Our structural and some other results are consistent with the available theoretical data.

► B18 structure is energetically the most stable among the considered structures. ► B18, B1, B3, B4, and Bh structures of CdN are mechanically stable. ► The B1 structure has the largest bulk modulus, Young’s modulus, shear modulus, and Debye temperature.