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Title: Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu

Abstract

The binary intermetallic compound TiAu is distinguished by an extremely sharp and narrow density of states peak at the Fermi level that has been proposed, via scattering between mirrored van Hove singularities, to be the mechanism for antiferromagnetic ordering versus the more fundamental ferromagnetic Stoner instability. Here we study, using density functional theory methods, magnetic tendencies and effects of doping, the latter within the virtual crystal approximation (VCA). Ferromagnetic tendencies are quantified using the fixed spin moment approach, illustrating the strong Stoner instability that does not, however, provide the ground state. Use of VCA results allows the identification of the value of the Stoner exchange constant I = 0.74eV for Ti. Magnetic fluctuations not included with semilocal density functionals are quantified with the procedure provided by Ortenzi and coauthors, with alloy concentrations corresponding to the quantum critical points reduced by a factor of three to five. Furthermore, our results provide useful guidelines for experimental doping studies of TiAu.

Authors:
 [1];  [1]
  1. Univ. of California, Davis, CA (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544392
Alternate Identifier(s):
OSTI ID: 1357311
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 20; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Goh, Wen Fong, and Pickett, Warren E. Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.205124.
Goh, Wen Fong, & Pickett, Warren E. Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu. United States. doi:10.1103/PhysRevB.95.205124.
Goh, Wen Fong, and Pickett, Warren E. Tue . "Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu". United States. doi:10.1103/PhysRevB.95.205124. https://www.osti.gov/servlets/purl/1544392.
@article{osti_1544392,
title = {Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu},
author = {Goh, Wen Fong and Pickett, Warren E.},
abstractNote = {The binary intermetallic compound TiAu is distinguished by an extremely sharp and narrow density of states peak at the Fermi level that has been proposed, via scattering between mirrored van Hove singularities, to be the mechanism for antiferromagnetic ordering versus the more fundamental ferromagnetic Stoner instability. Here we study, using density functional theory methods, magnetic tendencies and effects of doping, the latter within the virtual crystal approximation (VCA). Ferromagnetic tendencies are quantified using the fixed spin moment approach, illustrating the strong Stoner instability that does not, however, provide the ground state. Use of VCA results allows the identification of the value of the Stoner exchange constant I = 0.74eV for Ti. Magnetic fluctuations not included with semilocal density functionals are quantified with the procedure provided by Ortenzi and coauthors, with alloy concentrations corresponding to the quantum critical points reduced by a factor of three to five. Furthermore, our results provide useful guidelines for experimental doping studies of TiAu.},
doi = {10.1103/PhysRevB.95.205124},
journal = {Physical Review B},
number = 20,
volume = 95,
place = {United States},
year = {2017},
month = {5}
}

Journal Article:
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Figures / Tables:

FIG. 1 FIG. 1: Structure of Pmma TiAu with two f.u. per primitive cell, three primitive cells are shown. Antiferromagnet ordering with modulation vector $\vec{Q}$ = (0,$\frac{π}{b}$ , 0) is shown. The positions of Ti and Au are at 2e (0.25, 0, 0.3110) and 2f (0.25, 0.5, 0.8176) sites, respectively.

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