275 citations · 287 across the 6 of their papers we have counts for
6 papers
Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening
Kasper Helverskov Petersen, François R J Cornet, Martin Ovesen +3
Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models…
Ground state magnetic structure of Mn3Sn
Jeppe Jon Cederholm, Zhian Xu, Yanfeng Guo +11
We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to <10…
Giant orbital magnetization in two-dimensional materials
Martin Ovesen, Thomas Olsen
Orbital magnetization typically plays a minor role in compounds where the magnetic properties are governed by transition metal elements. However, in some cases, the orbital magneti…
Orbital magnetization in two-dimensional materials from high-throughput computational screening
Martin Ovesen, Thomas Olsen
We calculate the orbital magnetization of 822 two-dimensional magnetic materials from the Computational 2D Materials Database (C2DB). For compounds containing 5 elements we find…
Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr) from first principles calculations
John Mangeri, Martin Ovesen, Thomas Olsen
We report a comprehensive set of density functional theory calculations on the family of layered antiferromagnetic manganese pnictides (Ba, Ca, Sr)$\mathrm{Mn}_2\mathrm{(P, As, Sb)…
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…