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arXiv · 0709.0937

On the reliability of linear band structure methods

G. Kontrym-Sznajd·M. Samsel-Czekala·G. E. Grechnev·H. Sormann
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Abstract

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.

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G. Kontrym-Sznajd, M. Samsel-Czekala, G. E. Grechnev, H. Sormann. 2007-09-06. On the reliability of linear band structure methods. https://doi.org/10.1002/pssc.200675770

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