Electronic structure and magnetism of La4Ni3O8 from first principles

J Phys Condens Matter. 2012 Oct 10;24(40):405502. doi: 10.1088/0953-8984/24/40/405502. Epub 2012 Sep 12.

Abstract

The magnetic and electronic properties of La(4)Ni(3)O(8) are investigated by performing the full-potential linearized augmented plane wave method. The C-type antiferromagnetic spin ordering is preferred and a molecular correlated insulating state with high-spin Ni ions is found. Our results have proved that this insulating state is caused by a correlation effect and the strong interlayer interaction. Such strong interlayer coupling results from the high-spin occupation of Ni ions.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Electric Conductivity
  • Lanthanum / chemistry*
  • Magnetic Fields
  • Models, Chemical*
  • Nickel / chemistry*
  • Oxides / chemistry*

Substances

  • Oxides
  • lanthanum oxide
  • Lanthanum
  • Nickel
  • nickel monoxide