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Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors

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Gómez-Abal,  Ricardo
Theory, Fritz Haber Institute, Max Planck Society;

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Li,  Xinzheng
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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PRL-101-106404-2008.pdf
(Any fulltext), 156KB

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Citation

Gómez-Abal, R., Li, X., Scheffler, M., & Ambrosch-Draxl, C. (2008). Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. Physical Review Letters, 101(10): 106404. doi:10.1103/PhysRevLett.101.106404.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-FBFB-D
Abstract
State-of-the-art theory addresses single-electron excitations in condensed matter by linking density-functional theory (DFT) with many-body perturbation theory. In actual calculations it is common to employ the pseudopotential (PP) approach, where pseudo-wave-functions enter the calculation of the selfenergy, and the core-valence interaction is treated at the DFT level. In this Letter we present accurate all-electron calculations of the self-energy and systematically compare the results to those of PP calculations. The analysis for a range of different materials reveals that both above mentioned approximations are indeed problematic.