Browsing School of Physics by Author "KOVACIK, ROMAN"
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Calculation of model Hamiltonian parameters for LaMnO3 using maximally localized Wannier functions
EDERER, CLAUDE; KOVACIK, ROMAN (2010)In this work we demonstrate that maximally localized Wannier functions (MLWFs) based on Kohn-Sham band structures provide a very robust and systematic way to construct realistic, materials-specific tight-binding models for ... -
Effect of Hubbard U on the construction of low-energy Hamiltonians for LaMnO(3) via maximally localized Wannier functions
EDERER, CLAUDE; KOVACIK, ROMAN (American Physical Society, 2011)We use maximally localized Wannier functions to construct tight-binding (TB) parametrizations for the e(g) bands of LaMnO(3) based on first-principles electronic structure calculations. We compare two different ways to ...