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Oxygen vacancies in vanadium dioxide: A DFT+V study
<p>We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide... -
Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-b...
<p>Density-functional theory with on-site U and inter-site V Hubbard corrections (DFT+U+V) is widely used to predict properties of transition-metal and rare-earth... -
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... -
Effects of strain on the stability of the metallic rutile and insulating M1 p...
<p>We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide... -
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... -
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... -
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... -
Magnetostriction-driven muon localisation in an antiferromagnetic oxide
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature T<sub>N</sub>=118 K. As an unexpected... -
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... -
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... -
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... -
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... -
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... -
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... -
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... -
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... -
First-principles Hubbard parameters with automated and reproducible workflows
We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional... -
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... -
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...
