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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…