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cond-mat.mtrl-sci2023★ 275 cited
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…
cond-mat.mtrl-sci2023★ 19 cited
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
Joachim Sødequist, Thomas Olsen
We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in t…
cond-mat.mtrl-sci2023★ 32 cited
Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
Joachim Sødequist, Thomas Olsen
We present a computational search for spin spiral ground states in two-dimensional transition metal halides that are experimentally known as van der Waals bonded bulk materials. Su…