Swift, MW;
Peelaers, H;
Mu, S;
Morton, JJL;
Van de Walle, CG;
(2020)
First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon.
npj Computational Materials
, 6
(1)
, Article 181. 10.1038/s41524-020-00448-7.
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Abstract
Spin qubits based on shallow donors in silicon are a promising quantum information technology with enormous potential scalability due to the existence of robust silicon-processing infrastructure. However, the most accurate theories of donor electronic structure lack predictive power because of their reliance on empirical fitting parameters, while predictive ab initio methods have so far been lacking in accuracy due to size of the donor wavefunction compared to typical simulation cells. We show that density functional theory with hybrid and traditional functionals working in tandem can bridge this gap. Our first-principles approach allows remarkable accuracy in binding energies (67 meV for bismuth and 54 meV for arsenic) without the use of empirical fitting. We also obtain reasonable hyperfine parameters (1263 MHz for Bi and 133 MHz for As) and superhyperfine parameters. We demonstrate the importance of a predictive model by showing that hydrostatic strain has much larger effect on the hyperfine structure than predicted by effective mass theory, and by elucidating the underlying mechanisms through symmetry analysis of the shallow donor charge density.
| Type: | Article |
|---|---|
| Title: | First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/s41524-020-00448-7 |
| Publisher version: | http://dx.doi.org/10.1038/s41524-020-00448-7 |
| Language: | English |
| Additional information: | Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
| Keywords: | TEMPERATURE, RESONANCE, ELECTRONS, PRESSURE, Atomistic models, Computational methods, Electronic devices, Electronic properties and materials, Electronic structure |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10118189 |
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