Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu

Goh, Wen Fong; Pickett, Warren E.

doi:10.1103/PhysRevB.95.205124

Title: Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu

Journal Article · 16 May 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.95.205124 · OSTI ID:1544392

Goh, Wen Fong ^[1]; Pickett, Warren E. ^[1]

Univ. of California, Davis, CA (United States). Dept. of Physics

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1544392

Alternate ID(s):: OSTI ID: 1357311

Journal Information:: Physical Review B, Vol. 95, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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Effects of chemical disorder in the itinerant antiferromagnet Ti _{1− x} V _x Au Huang, C-L; Santiago, J. M.; Svanidze, E. Journal of Physics: Condensed Matter, Vol. 30, Issue 36 https://doi.org/10.1088/1361-648x/aad832	journal	August 2018
Relation between the weak itinerant magnetism in A ₂ Ni ₇ compounds ( A = Y, La) and their stacked crystal structures Crivello, J-C; Paul-Boncour, V. Journal of Physics: Condensed Matter, Vol. 32, Issue 14 https://doi.org/10.1088/1361-648x/ab6045	journal	January 2020
Relation between the weak itinerant magnetism in $A_2$Ni$_7$ compounds ($A$ = Y, La) and their stacked crystal structures Crivello, Jean-Claude; Paul-Boncour, Valérie arXiv https://doi.org/10.48550/arxiv.1903.11423	text	January 2019