Renormalization of f-levels away from the Fermi energy in electron excitation spectroscopies: Density functional results of Nd${}_{2-x}$Ce${}_x$CuO${}_4$

Abstract

Relaxation energies for photoemission, when an occupied electronic state is excited, and for inverse photoemission, when an empty state is filled, are calculated within the density functional theory with application to Nd${}_{2-x}$Ce${}_x$CuO${}_4$. 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 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 ($E_F$) in their spectroscopic images, even if these bands lie near $E_F$. Our analysis explains why it would be difficult to observe f electrons at the $E_F$ even in the absence of strong electronic correlations.

arXiv comment6 pages, 1 figure, 1 table

References in corpus (13)

• Progress and perspectives on the electron-doped cuprates
• Koopmans' condition for density-functional theory
• GW method applied to localized 4f electron systems
• Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
• Influence of the Third Dimension of Quasi-Two-Dimensional Cuprate Superconductors on Angle-Resolved Photoemission Spectra
• Evolution of Mid-gap States and Residual 3-Dimensionality in La${}_{2-x}$Sr${}_x$CuO${}_4$
• Raising Bi-O bands above the Fermi energy level of hole-doped Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$ and other cuprate superconductors
• Origin of electron-hole asymmetry in the scanning tunneling spectrum of $B{i}_{2}S{r}_{2}CaC{u}_2{O}_{8+\delta }$
• Spectral decomposition and matrix element effects in scanning tunneling spectroscopy of Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$
• Role of Oxygen Electrons in the Metal-Insulator Transition in the Magnetoresistive Oxide La${}_{2-2x}$Sr${}_{1+2x}$Mn${}_2$O${}_7$ Probed by Compton Scattering
• Anisotropic softening of collective charge modes in the vicinity of critical doping in a doped Mott insulator
• Anti-ferromagnetism, spin-phonon interaction and the local-density approximation in high-T${}_C$ superconductors
• A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory

Cited by in corpus (6)

• Improved generalized gradient approximation for positron states in solids
• Donor and acceptor levels of organic photovoltaic compounds from first principles
• Effects of thermal- and spin- fluctuations on the band structure of purple bronze Li${}_2$Mo${}_{12}$O${}_{34}$
• Electronic structure and excitations in oxygen deficient CeO${}_{2-\delta }$ from DFT calculations
• Lindhard and RPA susceptibility computations in extended momentum space in electron doped cuprates
• The behavior of f-levels in HCP and BCC rare-earth elements in the ground state and in XPS and BIS spectroscopy from density-functional theory