Electronic structure beyond the generalized gradient approximation for Ni${}_2$MnGa

Abstract

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni${}_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding corrections within the generalized gradient approximation (GGA) and finally, including the meta-GGA corrections within the strongly constrained and appropriately normed (SCAN). We discuss a simple procedure to reduce a possible overestimation of magnetization and underestimation of nesting vector in SCAN by parametrically decreasing self-interaction corrections.

References in corpus (17)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Shape memory ferromagnets
• First-principles study of lattice instabilities in the ferromagnetic martensite Ni${}_2$MnGa
• Phase transitions in Ni2+xMn1-xGa with a high Ni excess
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• Combined experimental and theoretical investigation of the premartensitic transition in Ni${}_2$MnGa
• A First-Principles Investigation of Phonon Softenings and Lattice Instabilities in the Shape-Memory System Ni${}_2$MnGa
• Landscape of competing stripe and magnetic phases in cuprates
• Assessing the SCAN functional for itinerant electron ferromagnets
• Premartensitic Transition in Ni2+xMn1-xGa Heusler Alloys
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Ab initio prediction of stable nanotwin double layers and 4O structure in Ni${}_2$MnGa
• Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
• Correlation in noncollinear antiferromagnetic $\alpha$-Mn
• Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study
• A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory

Cited by in corpus (3)

• Exploration of the spin-phonon coupling in the noncollinear antiferromagnetic antiperovskite Mn${}_3$NiN
• Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel V${}_3$AuN antiferromagnetic antiperovskite
• Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys