On the reliability of linear band structure methods

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We 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.
6 pages, 2 figures

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Materials Science, Strongly Correlated Electrons

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http://salesiana.dossiersoluciones.com/handle/123456789/137500

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0709.0937
 http://arxiv.org/abs/0709.0937
 "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)
 doi:10.1002/pssc.200675770

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arXiv