36 citations · 120 across the 5 of their papers we have counts for
5 papers
Rubidium superoxide: a p-electron Mott insulator
Roman Kovacik, Philipp Werner, Krzysztof Dymkowski +1
Rubidium superoxide, RbO_2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects…
Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
Roman Kovacik, Claude Ederer
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculati…
Mechanism of ferroelectric instabilities in non d^0 perovskites: LaCrO_3 versus CaMnO_3
Claude Ederer, Tim Harris, Roman Kovacik
The incompatibility of partial d occupation on the perovskite B-site with the standard charge transfer mechanism for ferroelectricity has been a central paradigm in multiferroics r…
Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
Roman Kovacik, Claude Ederer
Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for furthe…
Correlation effects in p-electron magnets: the case of RbO_2
Roman Kovacik, Claude Ederer
We present results of GGA+U calculations for the "d^0 magnet" RbO_2, where magnetic properties are due to partially filled oxygen p orbitals. We show that on-site interactions on t…