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Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functiona…
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
Iurii Timrov, Francesco Aquilante, Luca Binci +2
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use of…
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…
Self-consistent DFT++ study of oxygen vacancies in SrTiO
Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2
Contradictory theoretical results for oxygen vacancies in SrTiO (STO) were often related to the peculiar properties of STO, which is a transition metal oxide with mixed i…