Multivalley effective mass theory simulation of donors in silicon

John King Gamble, N. Tobias Jacobson, Erik Nielsen, Andrew D. Baczewski, Jonathan E. Moussa, Inès Montaño, Richard P. Muller

Research output: Contribution to journalArticlepeer-review

50 Scopus citations


Last year, Salfi et al. made the first direct measurements of a donor wave function and found extremely good theoretical agreement with atomistic tight-binding theory results [Salfi, Nat. Mater. 13, 605 (2014)1476-112210.1038/nmat3941]. Here, we show that multivalley effective mass theory, applied properly, does achieve close agreement with tight-binding results and hence gives reliable predictions. To demonstrate this, we variationally solve the coupled six-valley Shindo-Nara equations, including silicon's full Bloch functions. Surprisingly, we find that including the full Bloch functions necessitates a tetrahedral, rather than spherical, donor central cell correction to accurately reproduce the experimental energy spectrum of a phosphorus impurity in silicon. We cross-validate this method against atomistic tight-binding calculations, showing that the two theories agree well for the calculation of donor-donor tunnel coupling. Further, we benchmark our results by performing a statistical uncertainty analysis, confirming that derived quantities such as the wave function profile and tunnel couplings are robust with respect to variational energy fluctuations. Finally, we apply this method to exhaustively enumerate the tunnel coupling for all donor-donor configurations within a large search volume, demonstrating conclusively that the tunnel coupling has no spatially stable regions. Although this instability is problematic for reliably coupling donor pairs for two-qubit operations, we identify specific target locations where donor qubits can be placed with scanning tunneling microscopy technology to achieve reliably large tunnel couplings.

Original languageEnglish (US)
Article number235318
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number23
StatePublished - Jun 29 2015
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'Multivalley effective mass theory simulation of donors in silicon'. Together they form a unique fingerprint.

Cite this