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Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
Alberto Carta, Iurii Timrov, Sophie Beck +1
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values…
Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
Alberto Carta, Anwesha Panda, Claude Ederer
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the…
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Alberto Carta, Iurii Timrov, Peter Mlkvik +2
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+…
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang +9
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Néel temperature K. As an unexpected consequence we show that this d…
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Luca Binci, Michele Kotiuga, Iurii Timrov +1
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $…
Electronic structure of pristine and Ni-substituted LaFeO from near edge x-ray absorption fine structure experiments and first-principles simulations
Iurii Timrov, Piyush Agrawal, Xinyu Zhang +7
We present a joint theoretical and experimental study of the oxygen -edge spectra for LaFeO and homovalent Ni-substituted LaFeO (LaFeNiO), using fi…
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Andrea Floris, Iurii Timrov, Burak Himmetoglu +3
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+ ground state. The implementation includes u…
Hubbard parameters from density-functional perturbation theory
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on de…