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

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 ‘firstprinciples’ 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.