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Surface Modification and Subsequent Fermi Density Enhancement of Bi(111)
Kuanysh Zhussupbekov, Killian Walshe, Brian Walls +10
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defec…
Reconciling the theoretical and experimental electronic structure of NbO2
Samuel Berman, Ainur Zhussupbekova, Jos E. Boschker +4
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated consi…
Unravelling the atomic and electronic structure of nanocrystals on superconducting Nb(110): Impact of the oxygen monolayer
Samuel Berman, Ainur Zhussupbekova, Brian Walls +6
The Niobium surface is almost always covered by a native oxide layer which greatly influences the performance of superconducting devices. Here we investigate the highly stable Niob…
Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
Lórien MacEnulty, David D. O'Regan
High-performance batteries, heterogeneous catalysts and next-generation photovoltaics often centrally involve transition metal oxides (TMOs) that undergo charge or spin-state chang…
A theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces
Anita Halder, Sumanta Bhandary, David D. O'Regan +2
We study the modification of the magnetocrystalline anisotropy (MCA) of Co slabs induced by several different conjugated molecular overlayers, i.e., benzene, cyclooctatetraene, nap…
Short-ranged ordering for improved mean-field simulation of disordered media: insights from refractory-metal high-entropy alloy carbonitrides
Okan K. Orhan, Mewael Isiet, Mauricio Ponga +1
Multi-principal element materials (MPEMs) have been attracting a rapidly growing interest due to their exceptional performance under extreme conditions, from cryogenic conditions t…
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose +4
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate…
DFT+U+J with linear response parameters predicts non-magnetic oxide band gaps with hybrid-functional accuracy
Daniel S. Lambert, David D. O'Regan
First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered…
Single indium atoms and few-atom indium clusters anchored onto graphene via silicon heteroatoms
Kenan Elibol, Clemens Mangler, David D. O'Regan +7
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the s…
First-principles Hubbard U and Hund's J corrected approximate density-functional theory predicts an accurate fundamental gap in rutile and anatase TiO2
Okan K. Orhan, David D. O'Regan
Titanium dioxide (TiO) presents a long-standing challenge for approximate Kohn-Sham density-functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+.…
Enhanced spin-orbit coupling in a heavy metal via molecular coupling
Satam Alotibi, B. J. Hickey, Gilberto Teobaldi +11
Heavy metals are key to spintronics because of their high spin-orbit coupling (SOC) leading to efficient spin conversion and strong magnetic interactions. When C60 is deposited on…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…
Plasmonic performance of AuAgCu alloys from many-body perturbation theory
Okan K. Orhan, David D. O'Regan
We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form AuAgCu, as predicted by means of first-principles many-b…
A simple descriptor for energetics at fcc-bcc metal interfaces
Linda A. Zotti, Stefano Sanvito, David D. O'Regan
We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as t…
Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene
Subhayan Roychoudhury, David D. O'Regan, Stefano Sanvito
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the…
Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
Glenn Moynihan, Stefano Sanvito, David D. O'Regan
We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk -p…
Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
David D. O'Regan, Mike C. Payne, Arash A. Mostofi
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-p…
Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1
We present a formulation of the density-functional theory + Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated…