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Accurate Dielectric Response of Solids: Combining the Bethe-Salpeter Equation with the Random Phase Approximation
Amalie H. Søndersted, Mikael Kuisma, Jakob K. Svaneborg +2
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due…
Enhancing metallicity and basal plane reactivity of 2D materials via self-intercalation
Stefano Americo, Sahar Pakdel, Kristian Sommer Thygesen
Intercalation (ic) of metal atoms into the van der Waals (vdW) gap of layered materials constitutes a facile strategy to create new materials whose properties can be tuned via the…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
The electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCoAl
Chiara Bigi, Sahar Pakdel, Michał J. Winiarski +10
Intermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tuneabilty m…
Selenium and the role of defects for photovoltaic applications
Hadeel Moustafa, Jiban Kangsabanik, Fabian Bertoldo +4
We present first principles calculations of the electronic properties of trigonal selenium with emphasis on photovoltaic applications. The band gap and optical absorption spectrum…
High-throughput search for triplet point defects with narrow emission lines in 2D materials
A. Sajid, F. Nilsson, S. Manti +3
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an ini…