Vladimir I Anisimov et al 1997 J. Phys.: Condens. Matter 9 767 doi:10.1088/0953-8984/9/4/002
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method
REVIEW ARTICLEVladimir I Anisimov
, F Aryasetiawan
and A I Lichtenstein§
REVIEW ARTICLE
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.
- PACS
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71.27.+a Strongly correlated electron systems; heavy fermions
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.20.Be Transition metals and alloys
71.30.+h Metal-insulator transitions and other electronic transitions
71.38.-k Polarons and electron-phonon interactions
72.15.Rn Localization effects (Anderson or weak localization)
- Subjects
- Dates
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Issue 4 (27 January 1997)
Received 23 July 1996
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First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method
Vladimir I Anisimov et al 1997 J. Phys.: Condens. Matter 9 767
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