Novel properties of the Kohn-Sham exchange potential for open systems: Application to the two-dimensional electron gas

The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional Theory (DFT) at zero temperature. The quasi–two-dimensional...

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Bibliographic Details
Published in:Europhysics letters 2005-04, Vol.70 (1), p.116-122
Main Authors: Rigamonti, S, Proetto, C. R, Reboredo, F. A
Format: Article
Language:English
Subjects:
73.20.-r
73.21.Fg
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Summary:The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional Theory (DFT) at zero temperature. The quasi–two-dimensional electron gas (2DEG) is used as an illustrative example. The main findings are that the KS exchange potential builds a significant barrier-like structure under slight population of the second subband, and that both the asymptotic value of the KS exchange potential and the inter-subband energy jump discontinuously at the one-subband (1S) $\rightarrow$ two-subband (2S) transition. The results obtained in this system offer new insights into open problems of semiconductors, such as the band-gap underestimation and the band-gap renormalization by photo-excited carriers.
ISSN:0295-5075
1286-4854
DOI:10.1209/epl/i2004-10462-4