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Title: Dual roles of f electrons in mixing Al 3 p character into d -orbital conduction bands for lanthanide and actinide dialuminides

Abstract

Correlated electron phenomena in lanthanide and actinide materials are driven by a complex interplay between the f and d orbitals. Here in this study, aluminum K-edge x-ray absorption spectroscopy and density functional theory calculations are used to evaluate the electronic structure of the dialuminides, MAl 2 (M = Ce, Sm, Eu, Yb, Lu, U, and Pu). The results show how the energy and occupancy of the 4f or 5f orbitals impacts mixing of Al 3p character into the 5d or 6d conduction bands, which has implications for understanding the magnetic and structural properties of correlated electron systems.

Authors:
 [1];  [2];  [2];  [1];  [3];  [2];  [4];  [2];  [2];  [2];  [2];  [5];  [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Univ. of California, Irvine, CA (United States)
  5. Canadian Light Source, Saskatoon, Saskatchewan (Canada)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1419468
Alternate Identifier(s):
OSTI ID: 1416422; OSTI ID: 1460634
Report Number(s):
LA-UR-16-29349
Journal ID: ISSN 2469-9950; PRBMDO; ark:/13030/qt7hg5z24f; TRN: US1801356
Grant/Contract Number:  
AC02-05CH11231; AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Magnetism; Chemical bonding

Citation Formats

Altman, Alison B., Pemmaraju, C. D., Alayoglu, Selim, Arnold, John, Bauer, Eric D., Booth, Corwin H., Fisk, Zachary, Pacold, Joseph I., Prendergast, David, Shuh, David K., Tyliszczak, Tolek, Wang, Jian, and Minasian, Stefan G. Dual roles of f electrons in mixing Al 3p character into d -orbital conduction bands for lanthanide and actinide dialuminides. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.045110.
Altman, Alison B., Pemmaraju, C. D., Alayoglu, Selim, Arnold, John, Bauer, Eric D., Booth, Corwin H., Fisk, Zachary, Pacold, Joseph I., Prendergast, David, Shuh, David K., Tyliszczak, Tolek, Wang, Jian, & Minasian, Stefan G. Dual roles of f electrons in mixing Al 3p character into d -orbital conduction bands for lanthanide and actinide dialuminides. United States. doi:10.1103/PhysRevB.97.045110.
Altman, Alison B., Pemmaraju, C. D., Alayoglu, Selim, Arnold, John, Bauer, Eric D., Booth, Corwin H., Fisk, Zachary, Pacold, Joseph I., Prendergast, David, Shuh, David K., Tyliszczak, Tolek, Wang, Jian, and Minasian, Stefan G. Mon . "Dual roles of f electrons in mixing Al 3p character into d -orbital conduction bands for lanthanide and actinide dialuminides". United States. doi:10.1103/PhysRevB.97.045110. https://www.osti.gov/servlets/purl/1419468.
@article{osti_1419468,
title = {Dual roles of f electrons in mixing Al 3p character into d -orbital conduction bands for lanthanide and actinide dialuminides},
author = {Altman, Alison B. and Pemmaraju, C. D. and Alayoglu, Selim and Arnold, John and Bauer, Eric D. and Booth, Corwin H. and Fisk, Zachary and Pacold, Joseph I. and Prendergast, David and Shuh, David K. and Tyliszczak, Tolek and Wang, Jian and Minasian, Stefan G.},
abstractNote = {Correlated electron phenomena in lanthanide and actinide materials are driven by a complex interplay between the f and d orbitals. Here in this study, aluminum K-edge x-ray absorption spectroscopy and density functional theory calculations are used to evaluate the electronic structure of the dialuminides, MAl2 (M = Ce, Sm, Eu, Yb, Lu, U, and Pu). The results show how the energy and occupancy of the 4f or 5f orbitals impacts mixing of Al 3p character into the 5d or 6d conduction bands, which has implications for understanding the magnetic and structural properties of correlated electron systems.},
doi = {10.1103/PhysRevB.97.045110},
journal = {Physical Review B},
issn = {2469-9950},
number = 4,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

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Cited by: 2 works
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Figures / Tables:

Figure 1. Figure 1.: Left, Al K-edge XAS for YbAl2, LuAl2, PuAl2, and Al metal (red, green, blue, and black). Right, curve-fits (red) incorporating pseudo-Voigt functions (blue and pink) and step functions (black) for CeAl2, EuAl2, and PuAl2. The YbAl2 and LuAl2 spectra are consistent with earlier Bremsstrahlung isochromat spectroscopy (BIS) resultsmore » [63]. Additional spectra and fits are provided in the Supplemental Material [64].« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.