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  Fermi surface of LaFe2P2-a detailed density functional study

Förster, T., Kraft, I., Sheikin, I., Bianchi, A. D., Wosnitza, J., & Rosner, H. (2020). Fermi surface of LaFe2P2-a detailed density functional study. Journal of Physics: Condensed Matter, 32(2): 025503, pp. 1-7. doi:10.1088/1361-648X/ab45fa.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-6B47-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-6B49-2
Genre: Journal Article

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Förster, T.1, Author
Kraft, I.2, Author              
Sheikin, I1, Author
Bianchi, A. D.1, Author
Wosnitza, J.1, Author
Rosner, H.2, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863462              

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 Abstract: Angular-dependent de Haas-van Alphen measurements allow the mapping of Fermi surfaces in great detail with high accuracy. Density functional electronic-structure calculations can be carried out with high precision, but depend crucially on the used structural information and the applied calculational approximations. We report in a detailed study the sensitivity of the calculated electronic band structure of the 122 compound LaFe2P2 on (i) the exact P position in the unit cell, parametrized by a so-called z parameter, and on (ii) the treatment of the La 4f states. Depending on the chosen exchange and correlation-potential approximation, the calculated z parameter varies slightly and corresponding small but distinctive differences in the calculated band structure and Fermi-surface topology appear. Similarly, topology changes appear when the energy of the mostly unoccupied La 4f states is corrected regarding their experimentally observed position. The calculated results are compared to experimental de Haas-van Alphen data. Our findings show a high sensitivity of the calculated band structure on the pnictide z position and the need for an accurate experimental determination of this parameter at low temperatures, and a particular need for a sophisticated treatment of the La 4f states. Thus, this is not only crucial for the special case of LaFe2P2 studied here, but of importance for the precise determination of the band structure of related 122 materials and La containing compounds in general.

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 Dates: 2020
 Publication Status: Published online
 Pages: -
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 Rev. Type: -
 Identifiers: ISI: 000502298000003
DOI: 10.1088/1361-648X/ab45fa
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Title: Journal of Physics: Condensed Matter
  Abbreviation : J. Phys. Condens. Matter.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 32 (2) Sequence Number: 025503 Start / End Page: 1 - 7 Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478