Electronic structure of lanthanide scandates

Journal Article · 15 February 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.025001 · OSTI ID:1469191

Mizzi, Christopher A. ^[1]; Koirala, Pratik ^[1]; Marks, Laurence D. ^[1]

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1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

Here, x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO₃, TbScO₃, and DyScO₃. X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA + U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA + U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln4f, O2p, and Sc3d states, in agreement with previous work. However, contrary to previous work the minority Ln4f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln4f electrons may play a larger role in lanthanide scandate properties than previously thought.

• Research Organization: Northwestern Univ., Evanston, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: FG02-01ER45945
• OSTI ID: 1469191
• Alternate ID(s): OSTI ID: 1421303
• Journal Information: Physical Review Materials, Vol. 2, Issue 2; ISSN 2475-9953
• Publisher: American Physical Society (APS)Copyright Statement
• Country of Publication: United States
• Language: English