Elastic and thermodynamic properties of cubic perovskite type NdXO3 (X=Ga, In)

摘要

The elastic and thermodynamic properties of NdGaO3 and NdInO3 with the space group Pm (3) over barm (no. 221) are studied for the first-time using density functional theory. The computed equilibrium lattice constants at stable phase are found to be 3.89 and 4.14 angstrom which are in a good agreement with literature. Elastic constants are computed to evaluate mechanical behaviours of materials. By applying Born stability criteria for elastic constants, it is found that both materials are mechanically stable. Moreover, bulk and shear modulus, Poisson' ratio, Cauchy pressures, and Young modulus are examined. Ductile and brittle behaviour analysis indicates that both materials are ductile in nature. The thermodynamic properties such as thermal expansion coefficient, Gruneisen parameter, bulk modulus, specific heat capacities, and entropy are computed at a temperature range of 0-1000 K. The calculated elastic and thermodynamic properties can serve as a reference for future investigations as some of these physical properties can be difficult to determine experimentally.