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physics.comp-ph2020
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…
physics.comp-ph2019
Electronic Properties of Defective MoS Monolayers Subject to Mechanical Deformations: A First-Principles Approach
Mohammad Bahmani, Mahdi Faghihnasiri, Michael Lorke +2
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various field…