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cond-mat.mtrl-sci2020
Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors
Jonathan M. Skelton, David S. D. Gunn, Sebastian Metz +1
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost…
cond-mat.mtrl-sci2018
Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias
E. Lora da Silva, M. C. Santos, J. M. Skelton +4
We have performed electronic-structure and lattice-dynamics calculations on the AB and AA structures of bilayer graphene. We study the effect of external electric fields and compar…