1.1k citations · 2.4k across the 39 of their papers we have counts for
39 papers
Validity of DFT+U band gaps in all its known functional forms
Andrew C. Burgess, David D. O'Regan
The Density Functional Theory plus Hubbard U (DFT+U) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of tr…
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…
Monolayer Capping Provides Close to Optimal Resistance to Laser Dewetting of Au Films
Christopher P. Murray, Daniyar Mamyraimov, Mugahid Ali +5
Next-generation heat-assisted magnetic recording (HAMR) relies on fast, localized heating of the magnetic medium during the write process. Au plasmonic near-field transducers are a…
Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
Sumanta Bhandary, Emiliano Poli, Gilberto Teobaldi +1
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes…
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…
The Convexity Condition of Density-Functional Theory
Andrew C. Burgess, Edward Linscott, David D. O'Regan
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0]…
The tilted-plane structure of the energy of finite quantum systems
Andrew C. Burgess, Edward Linscott, David D. O'Regan
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. T…
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…
Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets
Claudia Backes, Davide Campi, Beata M. Szydlowska +9
Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distribution…
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…
XDFT: an efficient first-principles method for neutral excitations in molecules
Subhayan Roychoudhury, Stefano Sanvito, David D. O'Regan
State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. Here we introdu…
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…
The role of spin in the calculation of Hubbard and Hund's parameters from first principles
Edward B. Linscott, Daniel J. Cole, Michael C. Payne +1
The density functional theory (DFT)+ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response…
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…