Multiplets Matter: The Electronic Structure of Rare-Earth Semiconductors and Semimetals

Abstract

We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals. We focus in particular on the rare-earth semimetal erbium arsenide (ErAs), for which effective one-electron approaches fail to provide a consistent picture of both high and low-energy electronic states. We treat the many-body states of the Er 4f shell within an atomic approximation in the framework of dynamical mean-field theory. Our results for the magnetic-field dependence of the 4f local moment, the influence of multiplets on the photoemission spectrum, and the exchange splitting of the Fermi surface pockets as measured from Shubnikov-de Haas oscillations, are found to be in good agreement with experimental results.

5 pages, 3 figures, 2 tables

References in corpus (7)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• What is the valence of a correlated solid? The double life of delta-plutonium
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• GW method applied to localized 4f electron systems
• Dynamical Mean-Field Theory and Its Applications to Real Materials

Cited by in corpus (12)

• Rare-earth mononitrides
• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• Crystal field splittings in rare earth-based hard magnets: an ab initio approach
• Rare Earth Monopnictides and Monochalcogenides from First Principles: Towards an Electronic Phase Diagram of Strongly Correlated Materials
• Treatment of 4f states of the rare-earths: the case study of TbN
• Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides
• QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond
• Electronic structure of rare-earth mononitrides: quasiatomic excitations and semiconducting bands
• Magnetism and electronic structure calculation of SmN
• Hidden orders in spin-orbit entangled correlated insulators
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• 5d-mediated indirect exchange and effective spin Hamiltonians in Ce triangular-lattice delafossites