Electronic structure and X-ray spectroscopic properties of YbNi2P2
Authorized Users Only
2016
Authors
Shcherba, Ivan D.Bekenov, L. V.
Antonov, V. N.
Noga, Henrik
Uskoković, Dragan

Zhak, Olga
Kovalska, Maria V.
Article (Published version)

Metadata
Show full item recordAbstract
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 Yb...3+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.
Keywords:
Strongly correlated systems / Band structure / X-ray absorption spectra / X-ray emission spectraSource:
Journal of Electron Spectroscopy and Related Phenomena, 2016, 212, 5-10Publisher:
- Elsevier
Funding / projects:
- Science and Technology Center in Ukraine STCU, Project 6255
DOI: 10.1016/j.elspec.2016.07.002
ISSN: 0368-2048
WoS: 000387191800002
Scopus: 2-s2.0-84978898165
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - 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 - https://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 UR - https://hdl.handle.net/21.15107/rcub_dais_16005 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", 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", url = "https://hdl.handle.net/21.15107/rcub_dais_16005" }
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. in Journal of Electron Spectroscopy and Related Phenomena Elsevier., 212, 5-10. https://doi.org/10.1016/j.elspec.2016.07.002 https://hdl.handle.net/21.15107/rcub_dais_16005
Shcherba ID, Bekenov LV, Antonov VN, Noga H, Uskoković D, Zhak O, Kovalska MV. Electronic structure and X-ray spectroscopic properties of YbNi2P2. in Journal of Electron Spectroscopy and Related Phenomena. 2016;212:5-10. doi:10.1016/j.elspec.2016.07.002 https://hdl.handle.net/21.15107/rcub_dais_16005 .
Shcherba, Ivan D., Bekenov, L. V., Antonov, V. N., Noga, Henrik, Uskoković, Dragan, Zhak, Olga, Kovalska, Maria V., "Electronic structure and X-ray spectroscopic properties of YbNi2P2" in Journal of Electron Spectroscopy and Related Phenomena, 212 (2016):5-10, https://doi.org/10.1016/j.elspec.2016.07.002 ., https://hdl.handle.net/21.15107/rcub_dais_16005 .