Efficient tight-binding approach for the study of strongly correlated systems

Sanna, Simone and Hourahine, B. and Gerstmann, U. and Frauenheim, Th. (2007) Efficient tight-binding approach for the study of strongly correlated systems. Physical Review B, 76 (15). 155128. ISSN 1098-0121

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    In this work, we present results from self-consistent charge density functional based tight-binding (DFTB) calculational scheme, including local-density approximation +U (LDA+U) and simplified self-interaction-corrected-like potentials for the simulation of systems with localized strongly correlated electrons. This approach attempts to combine the efficiency of tight binding with the accuracy of more sophisticated ab initio methods and allows treatment of highly correlated electrons for very large systems. This is particularly interesting for the case of rare earths in GaN, where dilute amount of rare earth ions is used. In this work, we show the results of test calculations on bulk ErN and on the substitutional Er-Ga in wurtzite GaN, which we choose as representatives of bulk and point defects in solids with strongly correlated electrons. We find that ErN is a half metal in the ferromagnetic phase and that the substitutional Er-Ga in wurtzite GaN has C-3v symmetry. These examples show that the DFTB approach reproduces well the results of more demanding calculation schemes with a very low computational cost, making it suitable for the study of extended systems beyond the capabilities of density functional theory.