Electronic structure and magnetic state of

✍ Scribed by S.Q. Wu; Z.F. Hou; Z.Z. Zhu

• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 462 KB
• Volume: 403
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2008.09.029

✦ Synopsis

Using the projector augmented wave method within the local density approximation and the generalized gradient approximation, we have studied the electronic structures and magnetic state of cubic antiperovskite InCNi 3 . It is found that Ni 3d states play dominant roles near the Fermi level of this compound. The analysis of bonding nature in InCNi 3 implies that Ni 3d and C 2p states exhibit strong hybridization. Both the spin-polarized calculations and the fixed-spin-moment calculations indicate that cubic antiperovskite InCNi 3 has a stable paramagnetic (non-magnetic) state.