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Site preference and tetragonal distortion inpalladium-rich Heusler alloys
School of Physical Science and Technology, Southwest University, Chongqing, People’s Republic of China.
School of Physical Science and Technology, Southwest University, Chongqing, People’s Republic of China.
Laboratory for Developing New Materials and Their Characterization, University Ferhat Abbas Setif 1, Setif, Algeria.
Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong, Australia.
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2019 (English)In: IUCrJ, ISSN 0972-6918, E-ISSN 2052-2525, Vol. 6, p. 218-225Article in journal (Refereed) Published
Abstract [en]

In this work, two kinds of competition between different Heusler structure types are considered, one is the competition between XA and L2(1) structures based on the cubic system of full-Heusler alloys, Pd(2)YZ (Y = Co, Fe, Mn; Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb). Most alloys prefer the L2(1) structure; that is, Pd atoms tend to occupy the a (0, 0, 0) and c (0.5, 0.5, 0.5) Wyckoff sites, the Y atom is generally located at site b (0.25, 0.25, 0.25), and the main group element Z has a preference for site d (0.75, 0.75, 0.75), meeting the well known site-preference rule. The difference between these two cubic structures in terms of their magnetic and electronic properties is illustrated further by their phonon dispersion and density-of-states curves. The second type of competition that was subjected to systematic study was the competitive mechanism between the L2(1 )cubic system and its L1(0) tetragonal system. A series of potential tetragonal distortions in cubic full-Heusler alloys (Pd(2)YZ) have been predicted in this work. The valley-and-peak structure at, or in the vicinity of, the Fermi level in both spin channels is mainly attributed to the tetragonal ground states according to the density-of-states analysis. Delta E-M is defined as the difference between the most stable energy values of the cubic and tetragonal states; the larger the value, the easier the occurrence of tetragonal distortion, and the corresponding tetragonal structure is stable. Compared with the Delta E-M values of classic Mn-2 based tetragonal Heusler alloys, the Delta E(M )values of most Pd(2)CoZ alloys in this study indicate that they can overcome the energy barriers between cubic and tetragonal states, and possess possible tetragonal transformations. The uniform strain has also been taken into consideration to further investigate the tetragonal distortion of these alloys in detail. This work aims to provide guidance for researchers to further explore and study new magnetic functional tetragonal materials among the full-Heusler alloys.

Place, publisher, year, edition, pages
Chester: INT UNION CRYSTALLOGRAPHY , 2019. Vol. 6, p. 218-225
Keywords [en]
full-Heusler alloys, L2(1) structures, XA structures, tetragonal distortion, computational modeling, inorganic materials, density functional theory, structure prediction
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Other Physics Topics
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Applied Physics
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URN: urn:nbn:se:ltu:diva-73267DOI: 10.1107/S2052252518017578ISI: 000460412800009PubMedID: 30867919Scopus ID: 2-s2.0-85062672983OAI: oai:DiVA.org:ltu-73267DiVA, id: diva2:1297468
Note

Validerad;2019;Nivå 2;2019-03-20 (oliekm)

Available from: 2019-03-20 Created: 2019-03-20 Last updated: 2019-03-27Bibliographically approved

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