First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory

Details First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory

1997-04-28

arxiv.org/abs/cond-mat/9704231v1

Physics

Condensed Matter

Strongly Correlated Electrons

11 pages, 3 Postscript figures, LaTeX, submit in Journal of Physics: Condensed Matter

Scientific paper

10.1088/0953-8984/9/35/010

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly correlated electron systems. This scheme is based on Local Density Approximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals (LMTO) method. The classical example of the doped Mott-insulator La_{1-x}Sr_xTiO_3 was studied by the new method and the results showed qualitative improvement in agreement with experimental photoemission spectra.

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