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.

arXiv comment12 pages, 6 figures

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Cited by in corpus (8)

• Shortcomings of meta-GGA functionals when describing magnetism
• Correlation in noncollinear antiferromagnetic $\alpha$-Mn
• Two functionals approach in DFT for the prediction of thermoelectric properties of Fe${}_2$ScX (X = P, As, Sb) full Heusler compounds
• Electronic structure beyond the generalized gradient approximation for Ni${}_2$MnGa
• Prediction of a Heusler alloy with switchable metal-to-half-metal behavior
• 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
• Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys