Publications by authors named "Fredrik Andreas Nilsson"
Article Synopsis
- GPAW is a powerful, open-source Python program for studying how electrons behave in materials using a method called density functional theory (DFT).
- It can use different ways to represent these electron states, making it very flexible compared to other similar programs.
- GPAW can also do advanced calculations for things like excited states, magnetic properties, and has recently added support to work faster with special computer hardware called GPUs.
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 initial set of 5388 point defects, comprising both native and extrinsic, single and double defects in ten previously synthesized 2D host materials, we identify 596 defects with a triplet ground state. For these defects, we calculate the defect formation energy, hyperfine (HF) coupling, and zero-field splitting (ZFS) tensors.
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