Electron momentum density of hexagonal Zn studied by high‐resolution Compton scattering. (26th November 2020)

• Record Type: Journal Article
• Authors: Brancewicz, Marek; Andrejczuk, Andrzej; Żukowski, Eugeniusz; Dobrzyński, Ludwik; Sakurai, Yoshiharu; Itou, Masayoshi; Pylak, Maciej
• Is Part Of: Journal of synchrotron radiation. Volume 28:Part 1(2021)
• Page Start: 188
• Page End: 195
• Publication Date: 2020-11-26
• Subjects: Compton scattering -- Compton profiles -- Compton profile anisotropy -- electron momentum density distribution -- Korringa–Kohn–Rostoker (KKR) calculations -- density functional theory (DFT) calculations; Synchrotron radiation -- Periodicals; Free electron lasers -- Periodicals; 539.73505
• DOI: 10.1107/S1600577520014721
• Languages: English
• ISSNs: 0909-0495

Abstract

Abstract : High‐resolution (0.12 a.u.) Compton profiles of hexagonal Zn have been measured on the SPring‐8 BL08W beamline. Experimental results were compared with previous Korringa–Kohn–Rostoker and the new density functional theory theoretical band structure calculations. Abstract : High‐resolution (0.12 a.u.) electron momentum density projections (Compton profiles) of a hexagonal Zn single crystal have been measured along five high‐symmetry directions in reciprocal space. The experiment was performed with the use of 115.6 keV synchrotron radiation on the BL08W station at SPring‐8. The quality of the measured Compton profiles is significantly better than that of previous medium‐ and high‐resolution data. The experimental data were compared with the corresponding theoretical Korringa–Kohn–Rostoker (KKR) and density functional theory (DFT) calculations. Some minor and major differences between the two theoretical band‐structure calculations have been observed. However, the good quality experimental results indicate their better agreement with DFT.