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Materials 2017, 10(10), 1200; https://doi.org/10.3390/ma10101200

L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb)

1
School of Physical Science and Technology, Southwest University, Chongqing 400715, China
2
Institute for Superconducting and Electronic Materials, University of Wollongong, Wollongong 2500, Australia
3
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
*
Author to whom correspondence should be addressed.
Received: 16 September 2017 / Revised: 15 October 2017 / Accepted: 15 October 2017 / Published: 20 October 2017
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Abstract

For theoretical designing of full-Heusler based spintroinc materials, people have long believed in the so-called Site Preference Rule (SPR). Very recently, according to the SPR, there are several studies on XA-type Hafnium-based Heusler alloys X2YZ, i.e., Hf2VAl, Hf2CoZ (Z = Ga, In) and Hf2CrZ (Z = Al, Ga, In). In this work, a series of Hf2-based Heusler alloys, Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb), were selected as targets to study the site preferences of their atoms by first-principle calculations. It has been found that all of them are likely to exhibit the L21-type structure instead of the XA one. Furthermore, we reveal that the high values of spin-polarization of XA-type Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) alloys have dropped dramatically when they form the L21-type structure. Also, we prove that the electronic, magnetic, and physics nature of these alloys are quite different, depending on the L21-type or XA-type structures. View Full-Text
Keywords: site preference; Hf-based full-Heusler compounds; first-principles study; band structures; magnetic properties; mechanical properties site preference; Hf-based full-Heusler compounds; first-principles study; band structures; magnetic properties; mechanical properties
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Wang, X.; Cheng, Z.; Wang, W. L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb). Materials 2017, 10, 1200.

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