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Zigzag graphene nanoribbons with periodic porphyrin edge extensions
Graphene nanoribbons (GNRs) with zigzag edges are promising materials for spintronic devices due to their tunable bandgaps and spin-polarized edge states. Porphyrins offer... -
Rare-earth atoms on Nb(110) as a platform to engineer topological superconduc...
Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of... -
First-principles electron-phonon interactions and polarons in the parent cupr...
Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to... -
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... -
Emergent half-metal with mixed structural order in (111)-oriented (LaMnO₃)₂ₙ|...
Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices of varying thickness... -
Hubbard-corrected density functional perturbation theory with ultrasoft pseud...
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes... -
Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft p...
The magnetic, noncollinear parametrization of Dudarev's DFT+U method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+U... -
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... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Optimizing accuracy and efficacy in data-driven materials discovery for the s...
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of... -
On the Relative Stability of Near-Surface Oxygen Vacancies at the CeO2 (111) ...
The effects of Zr doping on the stability of the CeO2(111) surface as a function of the dopant concentration and distribution, as well as on the relative stability of surface... -
Relative Stability of Near-Surface Oxygen Vacancies at the CeO2 (111) Surface...
The effects of Zr doping on the stability of the CeO2(111) surface as a function of the dopant concentration and distribution, as well as on the relative stability of surface... -
Ferroelectricity promoted by cation/anion divacancies in SrMnO3
We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO3 (SMO) thin films using density functional theory (DFT) calculations. This is... -
Stabilization of oxygen vacancy ordering and electrochemical-proton-insertion...
Promoting hydrogen (H) insertion into and extraction from metal oxides plays a crucial role in tuning their properties. In our recent work, we found that the oxygen vacancy... -
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... -
Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen ...
Oxides containing metals or semimetals from the p-block of the periodic table, e.g., indium oxide or antimony oxide, are of interest as transparent conductors and light... -
Hubbard U through polaronic defect states
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site...
