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

Swatek, Przemysław; Kleinert, Maja; Wiśniewski, Piotr; Kaczorowski, Dariusz

doi:10.1016/j.commatsci.2018.06.047

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

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Abstract

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 e_g. 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.

Authors:

Swatek, Przemysław ^[1]; Kleinert, Maja ^[2]; Wiśniewski, Piotr ^[2]; Kaczorowski, Dariusz ^[2]

Polish Academy of Sciences, Wroclaw (Poland); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Polish Academy of Sciences, Wroclaw (Poland)

Publication Date:: Fri Jul 20 00:00:00 EDT 2018

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1471054

Alternate Identifier(s):: OSTI ID: 1702205

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.

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                    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.  https://doi.org/10.1016/j.commatsci.2018.06.047

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                    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.  https://doi.org/10.1016/j.commatsci.2018.06.047.  https://www.osti.gov/servlets/purl/1471054.

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@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         = {Fri Jul 20 00:00:00 EDT 2018},

  month        = {Fri Jul 20 00:00:00 EDT 2018}

}

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

Abstract

Citation Formats

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