6 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 (DFT+) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation o…
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…
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…
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…