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Teaching oxidation states to neural networks
The accurate description of redox reactions remains a challenge for first-principles calculations, but it has been shown that extended Hubbard functionals (DFT+U+V) can provide... -
Incorporating static intersite correlation effects in vanadium dioxide throug...
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V... -
Orbital-resolved DFT+U for molecules and solids
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
Magnetostriction-driven muon localisation in an antiferromagnetic oxide
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature TN=118 K. As an unexpected consequence we show that this... -
Understanding the role of Hubbard corrections in the rhombohedral phase of Ba...
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional... -
The nature of the active sites on Ni/CeO2 catalysts for methane conversions
Effective catalysts for the direct conversion of methane to methanol and for methane’s dry reforming to syngas are Holy Grails of catalysis research toward clean energy... -
Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3
Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed... -
Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO₂
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Onsite and intersite electronic correlations in the Hubbard model for halide ...
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory... -
Importance of intersite Hubbard interactions in β-MnO2: A first-principles DF...
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected... -
Electronic structure and magnetism of pristine and Fe-doped α-MnO₂ from densi...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Pulay forces in density-functional theory with extended Hubbard functionals: ...
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... -
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion ca...
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient... -
Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3
Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed... -
Accurate electronic properties and intercalation voltages of olivine-type Li-...
The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as... -
Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-r...
We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles...
