184 citations · 210 across the 3 of their papers we have counts for
8 papers
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…
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+.…
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…
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…