Structural variants and the modified Slater-Pauling curve for transition-metal-based half-Heusler alloys

Shaughnessy M, Damewood L, Fong CY, Yang LH, Felser C (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Applied Physics AIP Publishing

Book Volume: 113

Article Number: 043709

Journal Issue: 4

DOI: 10.1063/1.4788825

Abstract

We compare the physical differences between two atomic configurations, found in the literature, of the half-Heusler alloys - XMnY, where X is a transition-metal element and Y is a nonmetallic element. The structural differences arise from the placement of the X and Y atoms and the vacancy within the full-Heusler (L21) structure. In one configuration, Y and Mn are nearest neighbors and the vacancy is at (1/4,3/4,1/4)a (4d) while in the other configuration, X and Mn are nearest neighbors and the vacancy is located at (0,0,1/2)a (4b), where a is the lattice constant of face-centered cube. We suggest that the important difference between the two configurations is the identity of the transition-metal element nearest to the non-metal element. Physical properties, in particular the bonding features, reflect this difference. The general validity of the modified Slater-Pauling curve, which gives successful zeroth-order prediction of the magnetic moments of many half-Heusler alloys including CrMnSb in the second configuration, is tested in the six XMnY alloys studied here. Their calculated moments obey the predictions by the modified Slater-Pauling curve for positive moments only. Exceptions appear for predictions with negative moments. A simple and plausible physical reason is provided. Furthermore, the possibility of a non-ferromagnetic phase is examined and the energetics between the ferromagnetic and non-ferromagnetic phases are compared. © 2013 American Institute of Physics.

Involved external institutions

University of California Davis (UCDAVIS) US United States (USA) (US) Lawrence Livermore National Laboratory US United States (USA) (US) Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE)

How to cite

APA:

Shaughnessy, M., Damewood, L., Fong, C.Y., Yang, L.H., & Felser, C. (2013). Structural variants and the modified Slater-Pauling curve for transition-metal-based half-Heusler alloys. Journal of Applied Physics, 113(4). https://doi.org/10.1063/1.4788825

MLA:

Shaughnessy, M., et al. "Structural variants and the modified Slater-Pauling curve for transition-metal-based half-Heusler alloys." Journal of Applied Physics 113.4 (2013).

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