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Electronic Structure of the Cubic Laves Phase of γ‐CeAl 2
Author(s) -
LopezAguilar P.,
CostaQuintana J.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221320220
Subject(s) - pseudopotential , laves phase , condensed matter physics , electronic structure , hamiltonian (control theory) , fermi level , coulomb , electronic band structure , cubic crystal system , alloy , physics , intermetallic , materials science , quantum mechanics , mathematics , electron , metallurgy , mathematical optimization
The electronic structure of the cubic Laves phase of γ‐CeAl 2 , is performed by means of a selfconsistent first‐principles pseudopotential model which includes the Coulomb correlation (C c ) effects within the band Hamiltonian. The electronic structure without the pseudopotential is also calculated and both results are compared. The wave functions are determined of the electronic states with 4f character and their couplings with other extended states. The main features of the electronic structure of this Ce alloy consist in the existence of peaks corresponding to the different 4f configurations and the complex location of the occupied 4f bands (≈ 2.7 eV below the Fermi level). All these characteristics are quantitatively determined and are in good agreement with previous theoretical and experimental results.