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

S. Rigamonti; C. R. Proetto; F. A. Reboredo

doi:10.1209/epl/i2004-10462-4

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

S. Rigamonti, C. R. Proetto, F. A. Reboredo

Materials Theory

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10 Scopus citations

Abstract

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 (IS) → 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.

Original language	English
Pages (from-to)	116-122
Number of pages	7
Journal	EPL
Volume	70
Issue number	1
DOIs	https://doi.org/10.1209/epl/i2004-10462-4
State	Published - Apr 2005

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abstract = "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 (IS) → 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.",

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T1 - Novel properties of the Kohn-Sham exchange potential for open systems

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AU - Rigamonti, S.

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AU - Reboredo, F. A.

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

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