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Title: Electronic properties of RX 2Al 20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr and Mn) cage compounds

Abstract

Here, non-spin-polarized electronic structures and Fermi surface properties of RX 2Al 20 (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 and two higher-energy doublets e g. In RTi 2Al 20 and RV 2Al 20 the population of the related 3d sub-band is not sufficient to cause energetically favorable spin polarization, whereas magnetic instabilities develop in the RCr 2Al 20 series. Finally, a manifestation of strong repulsive interactions between itinerant Mn-d electrons become most pronounced in ferromagnetic UMn 2Al 20. 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 LaTi 2Al 20 and LaV 2Al 20 the calculated quantum oscillation frequencies are in accordmore » with experimental reports.« less

Authors:
 [1];  [2];  [2];  [2]
  1. Polish Academy of Sciences, Wroclaw (Poland); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Polish Academy of Sciences, Wroclaw (Poland)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1471054
Report Number(s):
IS-J-9739
Journal ID: ISSN 0927-0256; PII: S0927025618304269
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 153; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Rare earth intermetallics; Caged compounds; Orbital hybridization; Electronic band calculations; Fermi surface; Quantum oscillations

Citation Formats

Swatek, Przemysław, Kleinert, Maja, Wiśniewski, Piotr, and Kaczorowski, Dariusz. Electronic properties of RX2Al20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr and Mn) cage compounds. United States: N. p., 2018. Web. doi:10.1016/j.commatsci.2018.06.047.
Swatek, Przemysław, Kleinert, Maja, Wiśniewski, Piotr, & Kaczorowski, Dariusz. Electronic properties of RX2Al20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr and Mn) cage compounds. United States. doi:10.1016/j.commatsci.2018.06.047.
Swatek, Przemysław, Kleinert, Maja, Wiśniewski, Piotr, and Kaczorowski, Dariusz. Fri . "Electronic properties of RX2Al20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr and Mn) cage compounds". United States. doi:10.1016/j.commatsci.2018.06.047. https://www.osti.gov/servlets/purl/1471054.
@article{osti_1471054,
title = {Electronic properties of RX2Al20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr and Mn) cage compounds},
author = {Swatek, Przemysław and Kleinert, Maja and Wiśniewski, Piotr and Kaczorowski, Dariusz},
abstractNote = {Here, 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 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.},
doi = {10.1016/j.commatsci.2018.06.047},
journal = {Computational Materials Science},
number = C,
volume = 153,
place = {United States},
year = {2018},
month = {7}
}

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