Elastic properties and electronic structures of antiperovskite-type InNCo3 and InNNi3

TL;DR

This study uses first-principles calculations to analyze the elastic and electronic properties of InNCo3 and InNNi3, revealing differences in their elastic moduli and magnetic states due to hybridization effects.

Contribution

It provides the first detailed computational analysis of the elasticity, electronic structure, and magnetism of InNCo3 and InNNi3, highlighting their distinct magnetic ground states.

Findings

InNCo3 has a slightly larger bulk modulus than InNNi3.

InNCo3 favors a ferromagnetic ground state, while InNNi3 is stable as a paramagnetic.

Differences in 2p-3d hybridization influence magnetic properties.

Abstract

We have performed the first-principles calculations to study the elasticity, electronic structure, and magnetism of InNCo3 and InNNi3. The independent elastic constants are derived from the second derivative of total energy as a function of strain, and the elastic modulus are predicted according to the Voigt-Reuss-Hill approximation. Our calculations show that the bulk modulus of InNCo3 is slightly larger than that of InNNi3. For InNCo3 the ferromagnetic state is energetically preferable to the paramagnetic state, while the ground state of InNNi3 is a stable paramagnetic (non-magnetic) state. This is due to the different strength of 2p-3d hybridization for the N-Co and N-Ni atoms in InNCo3 and InNNi3.