X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds
Abstract
The valence band electronic structure of compounds with the HfFe2S2 crystal lattice type has been established for the first time based on X-ray emission spectroscopy measurements. Band structure and theoretical spectra of X-ray emission bands of atoms located in non-equivalent crystallographic positions are calculated by means of the LMTO method. A satisfactory agreement between theoretical and experimental data is achieved. As it can be seen from the performed calculations and experimental data, the s-states of Si hybridize with the p-states Sc (Hf) and Fe and are located at the bottom of valence band. Contribution of the s-symmetry electrons to the chemical bond is substantially different for Si atoms located in non-equivalent crystallographic positions. 57Fe Mossbauer absorption measurements confirm iron atoms occupying non-equivalent positions in the crystal lattice.
Keywords:
ScFe2Si2 / HfFe2S2 / X-ray emission / Mossbauer spectraSource:
The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts, 2014, 93-93Publisher:
- Belgrade : Materials Research Society of Serbia
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - CONF AU - Shcherba, Ivan D. AU - Uskoković, Dragan AU - Sacharevych, M. AU - Jatcyk, Bohdan M. PY - 2014 UR - https://dais.sanu.ac.rs/123456789/559 AB - The valence band electronic structure of compounds with the HfFe2S2 crystal lattice type has been established for the first time based on X-ray emission spectroscopy measurements. Band structure and theoretical spectra of X-ray emission bands of atoms located in non-equivalent crystallographic positions are calculated by means of the LMTO method. A satisfactory agreement between theoretical and experimental data is achieved. As it can be seen from the performed calculations and experimental data, the s-states of Si hybridize with the p-states Sc (Hf) and Fe and are located at the bottom of valence band. Contribution of the s-symmetry electrons to the chemical bond is substantially different for Si atoms located in non-equivalent crystallographic positions. 57Fe Mossbauer absorption measurements confirm iron atoms occupying non-equivalent positions in the crystal lattice. PB - Belgrade : Materials Research Society of Serbia C3 - The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts T1 - X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds SP - 93 EP - 93 UR - https://hdl.handle.net/21.15107/rcub_dais_559 ER -
@conference{ author = "Shcherba, Ivan D. and Uskoković, Dragan and Sacharevych, M. and Jatcyk, Bohdan M.", year = "2014", abstract = "The valence band electronic structure of compounds with the HfFe2S2 crystal lattice type has been established for the first time based on X-ray emission spectroscopy measurements. Band structure and theoretical spectra of X-ray emission bands of atoms located in non-equivalent crystallographic positions are calculated by means of the LMTO method. A satisfactory agreement between theoretical and experimental data is achieved. As it can be seen from the performed calculations and experimental data, the s-states of Si hybridize with the p-states Sc (Hf) and Fe and are located at the bottom of valence band. Contribution of the s-symmetry electrons to the chemical bond is substantially different for Si atoms located in non-equivalent crystallographic positions. 57Fe Mossbauer absorption measurements confirm iron atoms occupying non-equivalent positions in the crystal lattice.", publisher = "Belgrade : Materials Research Society of Serbia", journal = "The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts", title = "X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds", pages = "93-93", url = "https://hdl.handle.net/21.15107/rcub_dais_559" }
Shcherba, I. D., Uskoković, D., Sacharevych, M.,& Jatcyk, B. M.. (2014). X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds. in The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts Belgrade : Materials Research Society of Serbia., 93-93. https://hdl.handle.net/21.15107/rcub_dais_559
Shcherba ID, Uskoković D, Sacharevych M, Jatcyk BM. X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds. in The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts. 2014;:93-93. https://hdl.handle.net/21.15107/rcub_dais_559 .
Shcherba, Ivan D., Uskoković, Dragan, Sacharevych, M., Jatcyk, Bohdan M., "X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds" in The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts (2014):93-93, https://hdl.handle.net/21.15107/rcub_dais_559 .