The first principles full potential linearized augmented plane wave (FP-LAPW) method of Wien2k with the Modified Becke-Johnson (mBJ) approximation is used to determine the electronic structure of the half metallic perovskite Molybdenum Scandate (MoScO3). The mechanical and thermal properties of the optimized structure have been determined using the ElaStic program. The calculated elastic constants satisfy the Born stability criteria and verify the mechanical stability of MoScO3. The Bulk/Young’s/shear moduli, are 149.76, 111.25 and 40.42GPa respectively. In addition the anisotropy, Debye/melting temperature, poisons ratio and other mechanical properties are also calculated from the elastic constant values following the Viogt-Reuss-Hill method. Moreover, the Pughs ratio which gives an indication of the brittle/ductile or hardness of the material is 3.7 showing MoScO3 to be a ductile material.
Key words: Half metal; perovskite; DFT-mBJ; elastic constant; anisotropy