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4 papers · 2 filters
A computational method to estimate spin-orbital interaction strength in solid state systems
Qiangqiang Gu, Shishir Kumar Pandey
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such…
Strain-induced stacking transition in bilayer graphene
Nina C. Georgoulea, Stephen R. Power, Nuala M. Caffrey
Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or bi…
Atomic-scale Oxygen-mediated Etching of 2D MoS and MoTe
E. Harriet Åhlgren, Alexander Markevich, Sophie Scharinger +6
Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects…
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…