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Non‐Relativistic and Scalar‐Relativistic LAPW Electronic Energy Bands of (001) Cu Films
Author(s) -
Dubrovskii O. I.,
Kurganskii S. I.,
Rubtsova L. A.,
Wolf G. W.
Publication year - 1990
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.2221610224
Subject(s) - relativistic quantum chemistry , plane wave , physics , scalar (mathematics) , electronic band structure , homogeneous , energy spectrum , condensed matter physics , quantum electrodynamics , quantum mechanics , mathematics , thermodynamics , geometry
The band structures of 1‐, 3‐, and 5‐layer f.c.c. (001) Cu films are calculated using the linearized augmented‐plane‐wave method both, in the non‐relativistic and the scalar‐relativistic modification. The one‐electron potential of the Kohn‐Sham equation, constructed using the film “muffin‐tin” approximation is the same for both the cases. The account of relativistic effects is shown to result in the nearly homogeneous ≈ 16 mRy shift of the energy spectrum towards lower energies.