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An improved density functional theory description of the Ge(100)c(4×2) surface using the MBJLDA xc potential and
Phillip V Smith1, Marian W Radny, G Ali Shah
1School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan 2308, Australia. phil.smith@newcastle.edu.au
Abstract:
The MBJLDA xc potential (modified Becke-Johnson exchange potential with local density approximation correlation) proposed by Tran and Blaha has been designed and shown to significantly improve the description of the fundamental energy gaps of a wide range of bulk materials. Recently we reported that combining this MBJLDA xc potential with spin-orbit interactions and local density approximation pseudopotentials within the plane wave density functional method led to results for bulk germanium that were at least as accurate as those obtained from far more sophisticated and computationally expensive methods such as the GW method. Here we demonstrate that the application of this approach to the Ge(100)c(4×2) surface yields results that are in excellent agreement with the available experimental data.
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