First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA + U method

Vladimir I. Anisimov, F. Aryasetiawan, A. I. Lichtenstein

Research output: Contribution to journalReview articlepeer-review

3416 Citations (Scopus)

Abstract

A generalization of the local density approximation (LDA) method for systems with strong Coulomb correlations is described which gives a correct description of the Mott insulators. The LDA + U method takes into account orbital dependence of the Coulomb and exchange interactions which is absent in the LDA. The scheme can be regarded as a 'first-principles' method because there are no adjustable parameters. When applied to the transition metal and rare-earth metal compounds, the LDA + U method gives a qualitative improvement compared with the LDA not only for excited-state properties such as energy gaps but also for ground-state properties such as magnetic moments and interatomic exchange parameters. The orbital-dependent rotationally invariant LDA + U potential gives a correct orbital polarization and a corresponding Jahn-Teller distortion as well as polaron formation.

Original languageEnglish
Pages (from-to)767-808
Number of pages42
JournalJournal of Physics Condensed Matter
Volume9
Issue number4
DOIs
Publication statusPublished - 27 Jan 1997
Externally publishedYes

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