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Science and Technology Center in Ukraine STCU, Project 6255

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Science and Technology Center in Ukraine STCU, Project 6255

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Electronic structure and X-ray spectroscopic properties of YbNi2P2

Shcherba, Ivan D.; Bekenov, L. V.; Antonov, V. N.; Noga, Henrik; Uskoković, Dragan; Zhak, Olga; Kovalska, Maria V.

(Elsevier, 2016)

TY  - JOUR
AU  - Shcherba, Ivan D.
AU  - Bekenov, L. V.
AU  - Antonov, V. N.
AU  - Noga, Henrik
AU  - Uskoković, Dragan
AU  - Zhak, Olga
AU  - Kovalska, Maria V.
PY  - 2016
UR  - http://dais.sanu.ac.rs/123456789/16005
AB  - X-ray absorption spectrum at the Yb L3 edge and X-ray emission spectra of Ni and P at the K and L2,3 edges have been studied experimentally and theoretically in the mixed valent compound YbNi2P2 with ThCr2Si2 type crystal structure. The electronic structure of YbNi2P2 is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi2P2 is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E2 transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi2P2 are reflected in the experimentally measured Yb L3 X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb2+ and Yb3+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.
PB  - Elsevier
T2  - Journal of Electron Spectroscopy and Related Phenomena
T1  - Electronic structure and X-ray spectroscopic properties of YbNi2P2
SP  - 5
EP  - 10
VL  - 212
DO  - 10.1016/j.elspec.2016.07.002
ER  - 
@article{
author = "Shcherba, Ivan D. and Bekenov, L. V. and Antonov, V. N. and Noga, Henrik and Uskoković, Dragan and Zhak, Olga and Kovalska, Maria V.",
year = "2016",
url = "http://dais.sanu.ac.rs/123456789/16005",
abstract = "X-ray absorption spectrum at the Yb L3 edge and X-ray emission spectra of Ni and P at the K and L2,3 edges have been studied experimentally and theoretically in the mixed valent compound YbNi2P2 with ThCr2Si2 type crystal structure. The electronic structure of YbNi2P2 is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi2P2 is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E2 transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi2P2 are reflected in the experimentally measured Yb L3 X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb2+ and Yb3+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.",
publisher = "Elsevier",
journal = "Journal of Electron Spectroscopy and Related Phenomena",
title = "Electronic structure and X-ray spectroscopic properties of YbNi2P2",
pages = "5-10",
volume = "212",
doi = "10.1016/j.elspec.2016.07.002"
}
Shcherba, I. D., Bekenov, L. V., Antonov, V. N., Noga, H., Uskoković, D., Zhak, O.,& Kovalska, M. V. (2016). Electronic structure and X-ray spectroscopic properties of YbNi2P2.
Journal of Electron Spectroscopy and Related PhenomenaElsevier., 212, 5-10. 
https://doi.org/10.1016/j.elspec.2016.07.002
Shcherba ID, Bekenov LV, Antonov VN, Noga H, Uskoković D, Zhak O, Kovalska MV. Electronic structure and X-ray spectroscopic properties of YbNi2P2. Journal of Electron Spectroscopy and Related Phenomena. 2016;212:5-10
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