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Issue 89, 2014
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Density functional study of the Ge(111)c(2 × 8) surface using the modified Becke-Johnson exchange potential with LDA correlation and spin–orbit interactions

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Abstract

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 × 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.

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

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Publication details

The article was received on 12 Jun 2014, accepted on 19 Sep 2014 and first published on 02 Oct 2014


Article type: Paper
DOI: 10.1039/C4RA05636A
Citation: RSC Adv., 2014,4, 48245-48253
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    Density functional study of the Ge(111)c(2 × 8) surface using the modified Becke-Johnson exchange potential with LDA correlation and spin–orbit interactions

    P. V. Smith, M. W. Radny and G. A. Shah, RSC Adv., 2014, 4, 48245
    DOI: 10.1039/C4RA05636A

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