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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
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Electron momentum density of hexagonal Zn studied by high-resolution Compton scattering
Marek Brancewicz1, Andrzej Andrejczuk1, Eugeniusz Żukowski1
1Faculty of Physics, University of Białystok, ul. Ciołkowskiego 1L, Białystok 15-245, Poland.
Journal of Synchrotron Radiation
|January 5, 2021
Summary
High-resolution Compton profiles of hexagonal zinc single crystals were measured using synchrotron radiation. The experimental data show better agreement with density functional theory (DFT) calculations than with Korringa-Kohn-Rostoker (KKR) methods.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Solid State Physics
Background:
- Electron momentum density provides insights into electronic structure.
- Compton scattering is a powerful technique for probing electron momentum distributions.
- Previous studies on zinc single crystals had limitations in resolution or scope.
Purpose of the Study:
- To measure high-resolution Compton profiles of hexagonal Zn single crystals.
- To compare experimental data with theoretical calculations (KKR and DFT).
- To assess the accuracy of different theoretical models for zinc's electronic structure.
Main Methods:
- High-resolution Compton profile measurements using 115.6 keV synchrotron radiation.
- Experiments conducted on a hexagonal Zn single crystal along five high-symmetry directions.
- Utilized the BL08W beamline at SPring-8 for data acquisition.
Main Results:
- Obtained Compton profiles with significantly improved resolution compared to previous data.
- Observed minor and major discrepancies between Korringa-Kohn-Rostoker (KKR) and density functional theory (DFT) calculations.
- Experimental results demonstrated a better agreement with DFT calculations.
Conclusions:
- The high-quality experimental Compton profiles validate the accuracy of DFT for describing the electronic structure of hexagonal zinc.
- The study highlights the capability of advanced synchrotron radiation techniques for precise electronic structure investigations.
- Refined understanding of electron momentum density in hexagonal zinc single crystals.
Keywords:
Compton profile anisotropyCompton profilesCompton scatteringKorringa–Kohn–Rostoker (KKR) calculationsdensity functional theory (DFT) calculationselectron momentum density distributionMore Related Videos
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