NDLI: Probing hole-doping of the weak antiferromagnet TiAu with first principles methods

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Probing hole-doping of the weak antiferromagnet TiAu with first principles methods

Content Provider	Scilit
Author	Mathew, Milena Goh, Wen Fong Pickett, Warren E.
Copyright Year	2018
Description	Journal: Journal of Physics: Condensed Matter We investigate hole-doping by Sc substitution for Ti in the weak antiferromagnet (wAFM) system Ti(1-x)Sc(x)Au. Behavior reported so far fits a weak itinerant AFM picture, and experimentally leads to a quantum critical point (QCP) at x_c = 1/8. Here we study supercells with several rational fractions x of Ti replaced by Sc. We find, unexpectedly, definite local moment-like behavior, e.g. magnetic moments of the Ti atom comparable to or even larger than in the bulk persist even into the Ti-poor regime of this alloy system. Itinerant signatures persist, however, as the Ti 3d projected density of states displays van Hove singularity peaks near the Fermi level in most cases, revealing a striking similarity to nonmagnetic bulk TiAu. The current picture of this system, midway between itinerant and local moment, will be provided and discussed in light of experimental observations.
Related Links	http://pdfs.semanticscholar.org/f768/2aee4898535470286aa9e7befaeb1ad84096.pdf http://iopscience.iop.org/article/10.1088/1361-648X/aaf689/pdf
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/1361-648x/aaf689
Journal	Journal of Physics: Condensed Matter
Issue Number	7
Volume Number	31
Language	English
Publisher	IOP Publishing
Publisher Date	2018-12-05
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Applied Physics Density Functional Theory Hole Doping Interacting Local Moments Itineract Magnetism Quantum Critical Point
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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