Exploring the Elastic, Magnetic, Thermodynamic and Electronic Properties of XNNi3 (X: Cd, In) Cubic Anti-Perovskites

Abstract

Density functional theory is used to investigate the structural, electronic, thermodynamic and magnetic properties of the cubic anti-perovskites InNNi3 and CdNNi3. Elastic and electronic properties were determined using generalized gradient approximation (GGA) and local spin density approximation (LSDA) approaches. The quasi-harmonic Debye model, using a set of total energy versus volume calculations is applied to study the thermal and vibrational effects. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The thermal effect on the bulk modulus, heat capacity, thermal expansion and Debye temperature was predicted.

Keywords

• Anti-Perovskites
• Electronic band structure
• Elastic constants
• First-principles calculations
• Thermodynamic properties