Generalized Slater-Pauling rule for the inverse Heusler compounds

By Xuezhi Zhang, Wen-chao Wang, E. Liu, Zhongyuan Liu, Guodong Liu, Guangheng Wu. 2012

336 citations recorded by the source corpus.

We present extensive first-principles calculations on the inverse full-Heusler compounds having the chemical formula X$_2$YZ where (X = Sc, Ti, V, Cr or Mn), (Z = Al, Si or As) and the Y ranges from Ti to Zn. Several of these alloys are identified to be half-metallic magnets. We show that the appearance of half-metallicity is associated in all cases to a Slater-Pauling behavior of the total spin-magnetic moment. There are three different variants of this rule for the inverse Heusler alloys depending on the chemical type of the constituent transition-metal atoms. Simple arguments regarding the hybridization of the d-orbitals of neighboring atoms can explain these rules. We expect our results to trigger further experimental interest on this type of half-metallic Heusler compounds.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/eb3986494f25c49ecc4f02c47f07ed9cf4b7b09f

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In Atomic and Molecular Physics, and Optics

1. Stuart S. P. Parkin
2. A. Nayak
3. Lukas Wollmann
4. Claudia Felser
5. Jinlong Yang
6. Xingxing Li
7. C. Marrows

In Materials Chemistry

1. Stuart S. P. Parkin
2. Claudia Felser
3. Lukas Wollmann
4. A. Nayak
5. Xingxing Li
6. Jinlong Yang
7. C. Marrows

Citations in the corpus

• Heusler 4.0: Tunable Materials (2016, background): “Mn2ZnSi, do not obey the SP-rule as M = NV − 24, but another situtation occurs in which doubly degenerate d-states are shifted below a set of triply degenerate states caused by the symmetry of the crystal structure (Xa, no inversion), such that the equation M = NV − 28 guides the emerging magnetic m”
• First principles design of spintronics materials (2016, background): “Half-metallic inverse Heusler alloys include Sc2CrAl, Ti2NiAl, Mn2ZnSi, and so on [52].”