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

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

2010-02-05

arxiv.org/abs/1002.1124v1

Physics

Condensed Matter

Materials Science

10 pages, 3 tables, 4 figures

Scientific paper

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.

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