Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 6: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)
MM 6.5: Vortrag
Montag, 12. März 2018, 11:30–11:45, HL 001
Pressure dependence of the effective screened Coulomb interactions in transition metal monoxides — •Swarup Kumar Panda1, Hong Jiang2, and Silke Biermann1,3 — 1Centre de Physique Théorique, Ecole Polytechnique, France — 2College of Chemistry and Molecular Engineering, Peking University, China — 3Collège de France, Paris, France
In transition metal compounds, the magnitudes of the effective Coulomb interaction parameters (Hubbard U) and their pressure dependence are of utmost importance in any realistic many-body simulations for describing their pressure driven insulator-metal transition. One of the powerful methods for calculating the Hubbard U from first principles is based on linear response theory within the constrained random-phase approximation (cRPA) [1], which provides the full U matrix including off-site elements and its frequency dependence. In this presentation, we apply this method (in its implementation into the Wien2k code [2]) to the transition metal monoxides (FeO, CoO, NiO, and CuO) [3]. Although the pressure induced changes in the bare Coulomb interactions are negligible, the effective screened U grows monotonically with increasing pressure for all of the above monoxides. Finally, I will argue that neither the pressure dependence nor the frequency dependence of U should be ignored in a reliable theoretical description of correlated oxides.
References: [1] Aryasetiawan et al., PRB 70, 195104 (2004) [2] Vaugier et al., PRB 86, 165105 (2012) [3] Panda et al., PRB 96, 045137 (2017)