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Title: Electronic structure of lanthanide scandates

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Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Grant/Contract Number:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 2; Related Information: CHORUS Timestamp: 2018-02-15 10:01:45; Journal ID: ISSN 2475-9953
American Physical Society
Country of Publication:
United States

Citation Formats

Mizzi, Christopher A., Koirala, Pratik, and Marks, Laurence D. Electronic structure of lanthanide scandates. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.025001.
Mizzi, Christopher A., Koirala, Pratik, & Marks, Laurence D. Electronic structure of lanthanide scandates. United States. doi:10.1103/PhysRevMaterials.2.025001.
Mizzi, Christopher A., Koirala, Pratik, and Marks, Laurence D. 2018. "Electronic structure of lanthanide scandates". United States. doi:10.1103/PhysRevMaterials.2.025001.
title = {Electronic structure of lanthanide scandates},
author = {Mizzi, Christopher A. and Koirala, Pratik and Marks, Laurence D.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.025001},
journal = {Physical Review Materials},
number = 2,
volume = 2,
place = {United States},
year = 2018,
month = 2

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 15, 2019
Publisher's Accepted Manuscript

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  • The photoionization spectra of Pr{sub 2}-Pr{sub 21} and Ce{sub 2}-Ce{sub 17} have been measured near threshold. The ionization potentials (IPs) vary discontinuously with size, but trend downward toward the work function of the bulk metals. In general, the IPs of cerium clusters display more variation than those of praseodymium clusters. The sudden discontinuities observed in the IPs of both is akin to that displayed by clusters of transition metal atoms, suggesting that as in transition metal clusters, the rapid evolution in geometric structure with size is the source of these discontinuities.
  • A comparative examination of the electronic interactions across a series of trimetallic actinide and mixed lanthanide-actinide and lanthanum-actinide complexes is presented. Using reduced, radical terpyridyl ligands as conduits in a bridging framework to promote intramolecular metal-metal communication, studies containing structural, electrochemical, and X-ray absorption spectroscopy are presented for (C{sub 5}Me{sub 5}){sub 2}An[-N=C(Bn)(tpy-M{l_brace}C{sub 5}Me4R{r_brace}{sub 2})]{sub 2} (where An = Th{sup IV}, U{sup IV}; Bn = CH{sub 2}C{sub 6}H{sub 5}; M = La{sup III}, Sm{sup III}, Yb{sup III}, U{sup III}; R = H, Me, Et) to reveal effects dependent on the identities of the metal ions and R-groups. The electrochemical results showmore » differences in redox energetics at the peripheral 'M' site between complexes and significant wave splitting of the metal- and ligand-based processes indicating substantial electronic interactions between multiple redox sites across the actinide-containing bridge. Most striking is the appearance of strong electronic coupling for the trimetallic Yb{sup III}-U{sup IV}-Yb{sup III}, Sm{sup III}-U{sup IV}-Sm{sup III}, and La{sup III}-U{sup IV}-La{sup III} complexes, [8]{sup -}, [9b]{sup -} and [10b]{sup -}, respectively, whose calculated comproportionation constant K{sub c} is slightly larger than that reported for the benchmark Creutz-Taube ion. X-ray absorption studies for monometallic metallocene complexes of U{sup III}, U{sup IV}, and U{sup V} reveal small but detectable energy differences in the 'white-line' feature of the uranium L{sub III}-edges consistent with these variations in nominal oxidation state. The sum of this data provides evidence of 5f/6d-orbital participation in bonding and electronic delocalization in these multimetallic f-element complexes. An improved, high-yielding synthesis of 4{prime}-cyano-2,2{prime}:6{prime},2{double_prime}-terpyridine is also reported.« less
  • The electronic structure and magnetic properties of some yttrium and uranium Laves-phase pseudobinary alloys with 3{ital d} elements have been calculated. The calculations were done by simulating the electronic structure of the alloy by that of an ordered compound with the same stoichiometry. In general a good agreement between the experimental and theoretical magnetic moment was found, indicating that the spurious long-range order of the calculations is of minor importance. A comparison between the present supercell cluster approach and the virtual-crystal approximation for the electronic structure and cohesive properties is presented for Y(Fe{sub 0.75}Co{sub 0.25}){sub 2} and U(Fe{sub 0.5}Ni{sub 0.5}){submore » 2}.« less
  • The compounds CaSc/sub 2/O/sub 4/ and SrSc/sub 2/O/sub 4/ were synthesized by solid-state reaction of the component oxides at temperatures ranging from 950 to 1400 deg C. Both calcium and strontium monoscandates are orthorhombic and analogous to CaFe/sub 2/O/sub 4/. Lattice parameters for CaSc/ sub 2/O/sub 4/ are a/sub 0/ 9.4 b/sub 0/ - 11.122, co = 3.143, and for SrSc/sub 2/ O/sub 4/, a/sub 0/ - 9.698, b/ sub 0/ 11.302, c/sub 0/ = 3.185. Based on four molecules per unite cell, the x-ray density for CaSc/sub 2/O/sub 4/ is 3.89 and that for SrSc/sub 2/O/sub is 4.59 gmore » per cm/sup 3/. (auth)« less
  • The rare earth scandates AScO/sub 3/, where A = Y, La, Nd, Sm, Gd, Dy, Ho, Er, and Tm, were prepared, and their unit cell constants were determined. The single-phase compounds YScO/sub 3/, HoScO/sub 3/, ErScO/sub 3/, and TmScO/sub 3/ were prepared for the first time by use of high pressures. 1 figure, 4 tables.