Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study

Abstract

The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed for ferromagnetic, ferrimagnetic, and antiferromagnetic phases. Comparisons between SCAN and generalized gradient approximation (GGA) are discussed. We find that SCAN yields smaller lattice parameters and higher magnetic moments compared to the GGA corresponding values for both austenite and martensite phases. Furthermore, in the case of ferromagnetic and non-magnetic Heusler compounds, GGA and SCAN display similar trends in the total energy as a function of lattice constant and tetragonal ratio. However, for some ferrimagnetic Mn-rich Heusler compounds, different magnetic ground states are found within GGA and SCAN.

12 pages, 6 figures

References in corpus (6)

• Role of the conduction electrons in mediating exchange interactions in Heusler alloys
• Combined experimental and theoretical investigation of the premartensitic transition in Ni${}_2$MnGa
• Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study
• Observation of a strongly nested Fermi surface in the shape-memory alloy Ni[0.62]Al[0.38]
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Cited by in corpus (4)

• Shortcomings of meta-GGA functionals when describing magnetism
• Electronic structure beyond the generalized gradient approximation for Ni${}_2$MnGa
• Exchange-correlation corrections for electronic properties of half-metallic Co${}_2$FeSi and nonmagnetic semiconductor CoFeTiAl
• Superconducting and Antiferromagnetic Properties of Dual-Phase V${}_3$Ga