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Materials 2017, 10(9), 1078;

Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study

School of Physical Science and Technology, Southwest University, Chongqing 400715, China
College of Physics and Information Technology, Chongqing Normal University, Chongqing 401331, China
Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500, Australia
Author to whom correspondence should be addressed.
Received: 7 August 2017 / Revised: 11 September 2017 / Accepted: 12 September 2017 / Published: 14 September 2017
(This article belongs to the Special Issue Intermetallic Alloys: Fabrication, Properties and Applications 2017)
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A recent theoretical work indicates that intermetallic materials LiMnZ (Z = N, P) with a half-Heusler structure exhibit half-metallic (HM) behaviors at their strained lattice constants, and the magnetic moments of these alloys are expected to reach as high as 5 μB per formula unit. (Damewood et al. Phys. Rev. B 2015, 91, 064409). This work inspired us to find new Heusler-based half-metals with the largest magnetic moment. With the help of the first-principles calculation, we reveal that XCrZ (X = K, Rb, Cs; Z = S, Se, Te) alloys show a robust, half-metallic nature with a large magnetic moment of 5 μB at their equilibrium and strained lattice constants in their most stable phases, while the excellent HM nature of LiCrZ (Z = S, Se, Te) alloys can be observed in one of their metastable phases. Moreover, the effects of uniform strain in LiCrZ (Z = S, Se, Te) alloys in type II arrangement have also been discussed. View Full-Text
Keywords: half-Heusler alloys; intermetallic materials; first-principles calculation half-Heusler alloys; intermetallic materials; first-principles calculation

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Wang, X.; Cheng, Z.; Liu, G. Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study. Materials 2017, 10, 1078.

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