Ab initio calculation of valley splitting in monolayer \delta-doped phosphorus in silicon

• Published in: arXiv.org
• Main Authors: Drumm, Daniel W, Akin Budi, Per, Manolo C, Russo, Salvy P, Hollenberg, Lloyd C L
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 18.01.2012
• Subjects: Basis functions; Density functional theory; Physics - Materials Science; Physics - Quantum Physics; Splitting
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1201.3751

The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunneling microscope lithography. We develop a plane-wave density functional theory description of these systems which is size-limited due to computational tractability. We then develop a less resource-intensive alternative via localized basis functions, retaining the physics of the plane-wave description, and extend this model beyond the capability of plane-wave methods to determine the ab initio valley splitting of well-isolated \delta-layers. In obtaining agreement between plane-wave and delocalized methods, we show that the valley splitting has been overestimated in previous ab initio calculations by more than 50%.