On the reliability of linear band structure methods

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dc.creatorKontrym-Sznajd, G.
dc.creatorSamsel-Czekala, M.
dc.creatorGrechnev, G. E.
dc.creatorSormann, H.
dc.date2007-09-06
dc.date.accessioned2026-07-07T08:28:06Z
dc.date.available2026-07-07T08:28:06Z
dc.descriptionWe discuss an efficiency of various band structure algorithms in determining the Fermi surface (FS) of the paramagnetic ErGa3. The linear muffin-tin orbital (LMTO) in the atomic sphere approximation (ASA) method and three full potential (FP) codes: FP-LMTO, FP linear augmented plane wave (FLAPW), and FP local orbitals (FPLO) methods are employed. Results are compared with electron-positron (e-p) momentum densities reconstructed from two dimensional angular correlation of annihilation radiation (2D ACAR). Unexpectedly, none of used modern FP codes is able to give satisfying description of the experimental data that are in perfect agreement with LMTO-ASA results. We suspect that it can be connected with a different choice of the linearization energy.
dc.description6 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/0709.0937
dc.identifierhttp://arxiv.org/abs/0709.0937
dc.identifier"Fermi surface of ErGa3", G. Kontrym-Sznajd, M. Samsel-Czekala, G.E. Grechnev, H. Sormann, phys. stat. sol. (c) vol. 4, issue 9, 3879-3882 (2007)
dc.identifierdoi:10.1002/pssc.200675770
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/137500
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleOn the reliability of linear band structure methods
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