Structural and thermodynamic properties of antiperovskite SbNMg3

The full potential augmented plane wave plus local orbital (FP-LAPW + lo) method using the generalized-gradient approximation within the framework of density functional theory is applied to the study of the lattice constant, bulk modulus, pressure derivative of the bulk modulus and elastic constants of antiperovskite semiconductor SbNMg3. The quasi-harmonic Debye model, in which the phononic effects are considered, is applied to the study of the thermodynamic properties. The temperature effect on the structural parameters, bulk modulus, thermal expansion coefficient, specific heats and Debye temperatures in the whole pressure range from 0 to 30 GPa and temperature range from 0 to 1200 K.