Renormalization offlevels away from the Fermi energy in electron excitation spectroscopies: Density-functional results for Nd2−xCexCuO4
作者： T. Jarlborg , B. Barbiellini , H. Lin , R. S. Markiewicz , A. Bansil
DOI: 10.1103/PHYSREVB.84.045109
关键词: Inverse photoemission spectroscopy 、 Fermi energy 、 Excited state 、 Condensed matter physics 、 Physics 、 Electron 、 Relaxation (NMR) 、 Order (ring theory) 、 Electron excitation 、 Ground state 、 Atomic physics
摘要: Relaxation energies for photoemission where an occupied electronic state is excited and inverse empty filled are calculated within the density-functional theory with application to Nd${}_{2\ensuremath{-}x}$Ce${}_{x}$CuO${}_{4}$. The associated relaxation obtained by computing differences in total between ground which one hole or electron added into system. of $f$ electrons found be order several eV's, indicating that bands will appear substantially away from Fermi energy (${E}_{F}$) their spectroscopic images, even if these lie near ${E}_{F}$. Similar shifts Gd-$f$ states Gd${}_{2}$CuO${}_{4}$. Our analysis explains why it would difficult observe at ${E}_{F}$ absence strong correlations.
harvard.edu
arxiv.org
osti.gov
sci-hub.se 参考文章(53)
P. Lerch, T. Jarlborg, V. Codazzi, G. Loupias, A. M. Flank, X-ray-absorption spectroscopy in CoSi 2 and NiSi 2 : Experiment and theory Physical Review B. ,vol. 45, pp. 11481- 11490 ,(1992) , 10.1103/PHYSREVB.45.11481
Athanasios N. Chantis, Mark van Schilfgaarde, Takao Kotani, Quasiparticle self-consistentGWmethod applied to localized4felectron systems Physical Review B. ,vol. 76, pp. 165126- ,(2007) , 10.1103/PHYSREVB.76.165126
Y. W. Li, D. Qian, L. Wray, D. Hsieh, Y. Xia, Y. Kaga, T. Sasagawa, H. Takagi, R. S. Markiewicz, A. Bansil, H. Eisaki, S. Uchida, M. Z. Hasan, X-ray imaging of dispersive charge modes in a doped Mott insulator near the antiferromagnet/ superconductor transition Physical Review B. ,vol. 78, pp. 073104- ,(2008) , 10.1103/PHYSREVB.78.073104
O. Gunnarsson, B. I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Physical Review B. ,vol. 13, pp. 4274- 4298 ,(1976) , 10.1103/PHYSREVB.13.4274
N. P. Armitage, P. Fournier, R. L. Greene, Progress and perspectives on electron-doped cuprates Reviews of Modern Physics. ,vol. 82, pp. 2421- 2487 ,(2010) , 10.1103/REVMODPHYS.82.2421
A. Shukla, B. Barbiellini, L. Hoffmann, A. A. Manuel, W. Sadowski, E. Walker, M. Peter, Momentum density and Fermi surface ofNd2−xCexCuO4−δ Physical Review B. ,vol. 53, pp. 3613- 3616 ,(1996) , 10.1103/PHYSREVB.53.3613
Vladimir I Anisimov, F Aryasetiawan, A I Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method Journal of Physics: Condensed Matter. ,vol. 9, pp. 767- 808 ,(1997) , 10.1088/0953-8984/9/4/002
B. Barbiellini, T. Jarlborg, Importance of local band effects for ferromagnetism in hole-doped La2CuO4 cuprate superconductors. Physical Review Letters. ,vol. 101, pp. 157002- 157002 ,(2008) , 10.1103/PHYSREVLETT.101.157002
R. Prasad, A. Bansil, Special directions for Brillouin-zone integration: Application to density-of-states calculations Physical Review B. ,vol. 21, pp. 496- 503 ,(1980) , 10.1103/PHYSREVB.21.496
D. Vasumathi, B. Barbiellini, A. A. Manuel, L. Hoffmann, T. Jarlborg, R. Modler, C. Geibel, F. Steglich, M. Peter, Fermi surface ofCeCu2Si2by 2D angular correlation of positron annihilation radiation Physical Review B. ,vol. 55, pp. 11714- 11721 ,(1997) , 10.1103/PHYSREVB.55.11714