LAUSR

Abstract The structural, electronic, elastic, vibrational, and thermodynamic properties of transitions metal phosphides TMP with (TM = Cr and Mo) in zinc blende (ZB) structure are investigated in the framework of density functional theory (DFT) implemented in QUANTUM ESPRESSO. The obtained results show that TMP are stable in the ferromagnetic (FM) phase. The obtained results of lattice parameter are in good agreement with available results. The density of states (DOS) and bands structures with GGA approach show that TMP have a metallic behavior, whereas with GGA + U CrP becomes half-metallic, while MoP retains a metallic behavior. The calculated phonon frequencies of TMP are positives reflect the dynamical stability of these compounds in cubic ZB structure. Elastic constants of TMP satisfied the Born- Huang stability criteria. The bulk modulus, shear modulus, anisotropy factor, Young’s modulus, Poisson’s ratio, Pugh’s ratio, the sound velocity and Debye temperature are also investigated and indicate that these compounds have ductility and anisotropic behaviors. The thermodynamic properties such as vibrational free energy, internal energy, entropy, and volume-constant heat capacity are also studied.