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Analytical Approach to Phonon Calculations in the SCC-DFTB Framework
Vladimir Bacic, Thomas Heine, Agnieszka Kuc
Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density functional based tight-binding framework (SCC-DFTB…
Blue phosphorene bilayer is a two-dimensional metal -- and an unambiguous classification scheme for buckled hexagonal bilayers
Jessica Arcudia, Roman Kempt, Miguel Eduardo Cifuentes-Quintal +2
High-level first-principles computations predict blue phosphorene bilayer to be a two-dimensional metal. This structure has not been considered before and was identified by employi…
Artificial Relativistic Molecules
Jae Whan Park, Hyo Sung Kim, Thomas Brumme +2
We fabricate artificial molecules composed of heavy atom lead on a van der Waals crystal. Pb atoms templated on a honeycomb charge-order superstructure of IrTe2 form clusters rangi…