Electronic structure of palladium in the presence of many-body effects

A. Östlin, W. H. Appelt, I. Di Marco, W. Sun, M. Radonjić, M. Sekania, L. Vitos, O. Tjernberg, and L. Chioncel

Phys. Rev. B 93, 155152 – Published 25 April 2016

Abstract

Including on-site electronic interactions described by the multiorbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean-field theory, LDA+DMFT, based on the fluctuation exchange approximation. The agreement between the experimentally determined and the theoretical lattice constant and bulk modulus is improved when correlation effects are included. It is found that correlations modify the Fermi surface around the neck at the $L$ point while the Fermi surface tube structures show little correlation effects. At the same time we discuss the possibility of satellite formation in the high-energy binding region. Spectral functions obtained within the LDA+DMFT and $GW$ methods are compared to discuss nonlocal correlation effects. For relatively weak local Coulomb interaction and Hund's exchange coupling the LDA+DMFT spectra show no major difference in comparison to $GW$ .

Received 1 March 2016

DOI:https://doi.org/10.1103/PhysRevB.93.155152

Physics Subject Headings (PhySH)

Electronic structure

DFT+DMFT GW method Hubbard model

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

A. Östlin¹, W. H. Appelt^1,2, I. Di Marco³, W. Sun³, M. Radonjić^1,4, M. Sekania^1,5, L. Vitos^3,6,7, O. Tjernberg⁸, and L. Chioncel^1,2

¹Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany
²Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany
³Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden
⁴Scientific Computing Laboratory, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia
⁵Andronikashvili Institute of Physics, Tamarashvili 6, 0177 Tbilisi, Georgia
⁶Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden
⁷Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, P.O. Box 49, H-1525 Budapest, Hungary
⁸Materials Physics, KTH Royal Institute of Technology, SE-16440 Kista, Sweden

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Vol. 93, Iss. 15 — 15 April 2016

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