Density functional study of the Ge(111)c(2 x 8) surface using the modified Becke-Johnson exchange potential with LDA correlation and spin-orbit interactions

Title: Density functional study of the Ge(111)c(2 x 8) surface using the modified Becke-Johnson exchange potential with LDA correlation and spin-orbit interactions
Creator: Smith, Phillip V.; Radny, Marian W.; Ali Shah, G.
Relation: RSC Advances Vol. 4, Issue 89, p. 48245-48253
Publisher Link: http://dx.doi.org/10.1039/c4ra05636a
Publisher: Royal Society of Chemistry
Resource Type: journal article
Date: 2014
Description: We show that the MBJLDA exchange and correlation potential proposed by Tran and Blaha for bulk materials [Phys. Rev. Lett. 2009, 102, 226401], combined with spin-orbit interactions and LDA pseudopotentials within the plane wave density functional method, accurately reproduces the electronic structure and photoemission data of the complex Ge(111)c(2 x 8) surface without requiring any energy shifts. The MBJLDA + SO calculations also enable the nature of the states comprising the various photoemission bands to be unambiguously determined. Coupled with earlier studies, these results indicate that this new approach provides an accurate and computationally viable method for investigating semiconductor surfaces.
Subject: MBJLDA exchange; semiconductor surfaces; Ge(111)c(2 x 8) surface; Becke-Johnson
Identifier: http://hdl.handle.net/1959.13/1298262
Identifier: uon:19624
Identifier: ISSN:2046-2069
Language: eng
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