NiO - from first principles

Details NiO - from first principles NiO - from first principles

2006-06-23

arxiv.org/abs/cond-mat/0606604v1

Acta Physica 1 (2006) 26

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures embedded

Scientific paper

We have calculated from first-principles the octupolar interactions of the Ni2+ ion in NiO, which gives the theoretical basis for the ionic description of properties of NiO with fully localized strongly-correlated eight d electrons. A failure of the up-now first principles ionic calculations for NiO was largely due to too small values taken for the octupolar moment of the transition-metal atom, largely generated by too small value for . Our many-electron crystal-field based approach enables successful calculations of the electronic structure and magnetic properties both in the paramagnetic and in magnetically-ordered state as well as zero-temperature properties and thermodynamics.

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