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

2019/01/22 by V. D. Buchelnikov, V. V. Sokolovskiy, О. Н. Мирошкина +9
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Computer science #Condensed matter physics #Ground state #Heusler alloys: electronic and magnetic properties #Intermetallics and Advanced Alloy Properties #Materials science #Mathematics #Physics #Quantum mechanics #State (computer science) #Ternary operation #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.99.014426

published as Phys. Rev. B 99, 014426 (2018) · 12 pages, 6 figures

openalex publication_date 2019/01/22 · arxiv created 2019/01/27 · arxiv updated 2019/01/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The strongly constrained and appropriately normed (SCAN) semilocal 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 nonmagnetic 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.

Citations

• Role of conduction electrons in mediating exchange interactions in Mn-based Heusler alloys
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Perspective: Fifty years of density-functional theory in chemical physics
• Observation of a Strongly Nested Fermi Surface in the Shape-Memory AlloyNi0.62Al0.38
• Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Self-interaction correction to density-functional approximations for many-electron systems
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Self-Consistent Equations Including Exchange and Correlation Effects
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism