Abstract
Relaxation energies for photoemission where an occupied electronic state is excited and for inverse photoemission where an empty state is filled are calculated within the density-functional theory with application to Nd₂₋ₓCeₓCuO₄. The associated relaxation energies are obtained by computing differences in total energies between the ground state and an excited state in which one hole or one electron is added into the system. The relaxation energies of f electrons are found to be of the order of several eV’s, indicating that f bands will appear substantially away from the Fermi energy (EF) in their spectroscopic images, even if these bands lie near EF. Similar shifts are obtained for the Gd-f states in Gd₂CuO₄. Our analysis explains why it would be difficult to observe f electrons at the EF even in the absence of strong electronic correlations.
Keywords
Fermi energy, relaxation energies, electron excitation spectroscopies, Nd2-xCexCuO4
Subject Categories
Photoemisson, Spectrum analysis
Disciplines
Physics
Publisher
American Physical Society
Publication Date
7-7-2011
Rights Information
Copyright 2011 American Physical Society.
Rights Holder
American Physical Society
Recommended Citation
Jarlborg, T.; Barbiellini, B.; Lin, H.; Markiewicz, R. S.; and Bansil, A., "Renormalization of f levels away from the Fermi energy in electron excitation spectroscopies: Density-functional results for Nd2-xCexCuO4" (2011). Physics Faculty Publications. Paper 422.
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Notes
Originally published in Physical Review B v.84 (2011): 045109. DOI: 10.1103/PhysRevB.84.045109