Electronic properties of RX2Al20 (R  =  La, Ce, Yb, Th, U; X  =  Ti, V, Cr and Mn) cage compounds

Przemysław Swatek, Maja Kleinert, Piotr Wiśniewski, Dariusz Kaczorowski

Research output: Contribution to journalArticlepeer-review

Abstract

Non-spin-polarized electronic structures and Fermi surface properties of RX2Al20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr, Mn) intermetallic compounds were calculated using the full potential all-electron local orbital (FPLO) approach in the framework of the local density approximation (LDA). Trends of the magnetism are discussed in terms of the characteristics of X-3d bands with a quantitative analysis of the relationship between band electron filling and crystal electric field splitting. Since coordination icosahedra of X-atoms have small trigonal distortion, crystal electric field splits the fivefold degenerate X-3d state into low-energy singlet a1g and two higher-energy doublets eg. In RTi2Al20 and RV2Al20 the population of the related 3d sub-band is not sufficient to cause energetically favorable spin polarization, whereas magnetic instabilities develop in the RCr2Al20 series. Finally, a manifestation of strong repulsive interactions between itinerant Mn-d electrons become most pronounced in ferromagnetic UMn2Al20. The influence of non-magnetic R-f states on magnetic and thermodynamic properties is discussed with special emphasis on the role of the f–p and f–d hybridization. For LaTi2Al20 and LaV2Al20 the calculated quantum oscillation frequencies are in accord with experimental reports.

Original languageEnglish (US)
Pages (from-to)461-472
Number of pages12
JournalComputational Materials Science
Volume153
DOIs
StatePublished - Oct 2018
Externally publishedYes

Bibliographical note

Funding Information:
Przemysław Swatek is grateful to Zbigniew Gajek, Bartłomiej Skowron, Adam Pikul and Joanna Bławat for informative discussions. The band structure calculations were carried out at the Wroclaw Centre for Networking and Supercomputing ( www.wcss.wroc.pl ), Grant No. 359. P.S.’s work at Ames Laboratory was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division . Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract No. DE-AC02-07CH11358.

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

  • Caged compounds
  • Electronic band calculations
  • Fermi surface
  • Orbital hybridization
  • Quantum oscillations
  • Rare earth intermetallics

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