Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We present a real-space appro...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-021-00590-w |