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Title: Structural and electronic properties of the spin-filter material CrVTiAl with disorder

Abstract

The effects of chemical disorder on the electronic properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction experiments on bulk CrVTiAl and the associated Rietveld analysis indicate that the crystal structure consists primarily of a mixture of a partially ordered B2 phase, a fully disordered A2 phase, and a small component of an ordered L2 1 or Y phase. High temperature resistivity measurements confirm the existence of a bandgap. First-principles, all-electron, self-consistent electronic structure computations show that the chemically disordered A2 and B2 phases are metallic, while the spin-filter properties of the ideal Y-type phase are preserved in the presence of L2 1 disorder (Cr and V mixing). The Hall coefficient is found to decrease with increasing temperature, similar to the measured increase in the conductivity, indicating the presence of thermally activated semiconductor-like carriers.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [1];  [3]; ORCiD logo [4];  [5];  [1];  [1];  [1]
  1. Northeastern Univ., Boston, MA (United States)
  2. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research; U. S. Naval Academy, Annapolis, MD (United States)
  3. Northeastern Univ., Boston, MA (United States); AGH - Univ. of Science and Technology, Krakow (Poland)
  4. Northeastern Univ., Boston, MA (United States); Lappeenranta Univ. of Technology (Finland)
  5. Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1529971
Alternate Identifier(s):
OSTI ID: 1503374
Grant/Contract Number:  
AC02-05CH11231; FG02-07ER46352
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 125; Journal Issue: 12; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Stephen, Gregory M., Buda, Gianina, Jamer, Michelle E., Lane, Christopher, Kaprzyk, Stanislaw, Barbiellini, Bernardo, Graf, David, Lewis, Laura H., Bansil, Arun, and Heiman, Don. Structural and electronic properties of the spin-filter material CrVTiAl with disorder. United States: N. p., 2019. Web. doi:10.1063/1.5079749.
Stephen, Gregory M., Buda, Gianina, Jamer, Michelle E., Lane, Christopher, Kaprzyk, Stanislaw, Barbiellini, Bernardo, Graf, David, Lewis, Laura H., Bansil, Arun, & Heiman, Don. Structural and electronic properties of the spin-filter material CrVTiAl with disorder. United States. doi:10.1063/1.5079749.
Stephen, Gregory M., Buda, Gianina, Jamer, Michelle E., Lane, Christopher, Kaprzyk, Stanislaw, Barbiellini, Bernardo, Graf, David, Lewis, Laura H., Bansil, Arun, and Heiman, Don. Mon . "Structural and electronic properties of the spin-filter material CrVTiAl with disorder". United States. doi:10.1063/1.5079749.
@article{osti_1529971,
title = {Structural and electronic properties of the spin-filter material CrVTiAl with disorder},
author = {Stephen, Gregory M. and Buda, Gianina and Jamer, Michelle E. and Lane, Christopher and Kaprzyk, Stanislaw and Barbiellini, Bernardo and Graf, David and Lewis, Laura H. and Bansil, Arun and Heiman, Don},
abstractNote = {The effects of chemical disorder on the electronic properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction experiments on bulk CrVTiAl and the associated Rietveld analysis indicate that the crystal structure consists primarily of a mixture of a partially ordered B2 phase, a fully disordered A2 phase, and a small component of an ordered L21 or Y phase. High temperature resistivity measurements confirm the existence of a bandgap. First-principles, all-electron, self-consistent electronic structure computations show that the chemically disordered A2 and B2 phases are metallic, while the spin-filter properties of the ideal Y-type phase are preserved in the presence of L21 disorder (Cr and V mixing). The Hall coefficient is found to decrease with increasing temperature, similar to the measured increase in the conductivity, indicating the presence of thermally activated semiconductor-like carriers.},
doi = {10.1063/1.5079749},
journal = {Journal of Applied Physics},
number = 12,
volume = 125,
place = {United States},
year = {2019},
month = {3}
}

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Works referenced in this record:

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Generalized Gradient Approximation Made Simple
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