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cond-mat.mtrl-sci2026
Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding
Yihua Song, Artem Samtsevych, Anton Beiersdorfer +4
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local ato…
cond-mat.mtrl-sci2025
Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy
Niclas S. Mueller, Alexander P. Fellows, Ben John +13
Hexagonal boron nitride (hBN) is an important 2D material for van der Waals heterostructures, single photon emitters, and infrared nanophotonics. The optical characterization of mo…