2008
DOI: 10.1088/0022-3727/41/5/055010
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Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl

Abstract: The site preference of 3d atoms Y in Mn 2 Y Al (Y = V, Fe, Co) alloys and its influence on their electronic structures and magnetism have been studied by first-principles calculations. The results prove that elements with more valence electrons than Mn tend to enter the A (0, 0, 0) and C 1 2 , 1 2 , 1 2 sites and elements with fewer electrons prefer the B 1 4 , 1 4 , 1 4 site (Wyckoff positions). Meanwhile, it is found that for Mn 2 VAl and Mn 2 FeAl, a high spin polarization can be obtained whether the Y atom… Show more

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Cited by 93 publications
(46 citation statements)
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“…From the rule-of-thumb (Sec.II) and other theoretical work 35 on a number of examples, we know that, on the one hand, Mn 2 -based Heusler compounds with early transition elements on the Y position adopt the L2 1 -type structure. On the other hand, compounds involving late transition metals Y adopt the X a -type inverse Heusler structure.…”
Section: B Structure and Magnetic Ground Statementioning
confidence: 99%
“…From the rule-of-thumb (Sec.II) and other theoretical work 35 on a number of examples, we know that, on the one hand, Mn 2 -based Heusler compounds with early transition elements on the Y position adopt the L2 1 -type structure. On the other hand, compounds involving late transition metals Y adopt the X a -type inverse Heusler structure.…”
Section: B Structure and Magnetic Ground Statementioning
confidence: 99%
“…1 (upper left) [11,12]. In the case of Mn 3 Al, Mn moments are predicted to order into a compensated ferrimagnet [4,13], shown in Fig. 1 (right lower), which allows the DOS to behave as a half-metal as seen in Fig.…”
Section: Introductionmentioning
confidence: 94%
“…Accordingly, our magnetic structure calculations confirm the half-metallicity and overall compensated magnetic moment in cubic phase Mn 3 Al. [4,7,13,14] Recently, tetragonally distorted thin films of related Heusler compounds have been grown epitaxially on GaAs(100), with an in-plane lattice constant a = 5.65 Å [25,26]. In our DFT calculations of Mn 3 Al with tetragonal distortion, the c-lattice parameter was taken to be 5.90 Å.…”
Section: Introductionmentioning
confidence: 99%
“…Researchers have to rely on empirical rules [8][9][10] for chemical ordering without clear understanding of the origin and limitations of these rules. Moreover, as we show below, the conventional explanation of half-metallicity in Heusler compounds 11,12 is incomplete, with incorrect symmetry assignments.…”
mentioning
confidence: 99%