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Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption
James Charles, Sabre Kais, Tillmann Kubis
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary cond…
Transferable tight binding model for strained group IV and III-V heterostructures
Yaohua P. Tan, Michael Povolotskyi, Tillmann Kubis +2
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding p…
Empirical tight binding parameters for GaAs and MgO with explicit basis through DFT mapping
Yaohua Tan, Michael Povolotskyi, Tillmann Kubis +4
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and th…