All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2019-04-04 |
| Journal | Physical Review Materials |
| Authors | Krishnendu Ghosh, He Ma, Vikram Gavini, Giulia Galli, Krishnendu Ghosh |
| Institutions | University of Chicago, University of MichiganāAnn Arbor |
| Citations | 25 |
Abstract
Section titled āAbstractāThe interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an approach to compute these parameters, applicable to both molecules and solids, which is based on density functional theory (DFT) and real-space, all-electron calculations using finite elements (FE). We report results for hyperfine tensors, zero field splitting tensors (spin-spin component), and nuclear quadrupole tensors of a series of molecules and of the nitrogen-vacancy center in diamond. We compare our results with calculations using Gaussian orbitals and plane-wave basis sets, and we discuss their numerical accuracy. Furthermore, we show that calculations based on FE can be systematically converged with respect to the basis set, thus allowing one to establish reference values for the spin Hamiltonian parameters, at a given level of DFT.
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 2001 - Principles of Pulse Electron Paramagnetic Resonance [Crossref]
- 2013 - Theoretical Foundations of Electron Spin Resonance
- 2013 - Electron Paramagnetic Resonance of Transition Ions
- 2007 - Electron Paramagnetic Resonance: Elementary Theory and Practical Applications