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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…