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

✍ Scribed by Z.F. Hou

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 892 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2010.07.047

✦ Synopsis

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