Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets

Abstract

Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin polarization and, as a consequence, the efficiency of spintronics devices. Employing the constrained random-phase approximation (cRPA) within the full-potential linearized augmented-plane-wave (FLAPW) method using maximally localized Wannier functions, we calculate the strength of the effective on-site Coulomb interaction (Hubbard $U$ and Hund exchange $J$) between localized electrons in different classes of HM magnets considering: (i) \emph{sp}-electron ferromagnets in rock-salt structure, (ii) zincblende 3\emph{d} binary ferromagnets, as well as (iii) ferromagnetic and ferrimagnetic semi- and full-Heusler compounds.

11 pages, 3 figures, 4 tables; accepted for publication in Phys Rev B

References in corpus (26)

• Half-metallic ferromagnets: From band structure to many-body effects
• Calculations of Hubbard U from first-principles
• First principles study of the multiferroics BiFeO${}_3$, Bi${}_2$FeCrO${}_6$, and BiCrO${}_3$: Structure, polarization, and magnetic ordering temperature
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Screened Coulomb interaction in the maximally localized Wannier basis
• Correlation in the transition metal based Heusler compounds Co${}_2$MnSi and Co${}_2$FeSi
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Anisotropy and Magnetism in the LSDA+U Method
• Maximally Localized Wannier Functions within the FLAPW formalism
• Half-metallic ferromagnets for magnetic tunnel junctions
• Non-quasiparticle states in Co${}_2$MnSi evidenced through magnetic tunnel junction spectroscopy measurements
• Combining DFT and Many-Body Methods to Understand Correlated Materials
• Wannier-function approach to spin excitations in solids
• Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• A review of the electronic and magnetic properties of tetrahedrally bonded half-metallic ferromagnets
• Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
• Modified Becke-Johnson potential investigation of half-metallic Heusler compounds
• GW study of the half-metallic Heusler compounds Co2MnSi and Co2FeSi
• Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2
• Theoretical investigation into the possibility of very large moments in Fe16N2
• Half-metallic ferromagnetism induced by dynamic electron correlations in VAs
• Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
• Infuence of correlation effects on the of magneto-optical properties of half-metallic ferromagnet NiMnSb
• Insights into the electronic structure of Co2FeSi from x-ray magnetic linear dichroism

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• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Ab initio study of the half-metallic full-Heusler compounds Co${}_2$ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations
• First principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys
• Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
• A first-principles DFT+GW study of spin-filter and spin-gapless semiconducting Heusler compounds
• Half-metallicity and magnetism in the Co${}_2$MnAl/CoMnVAl heterostructure
• Magnetic-field-induced FM-AFM metamagnetic transition and strong negative magnetoresistance in Mn${}_{1/4}$NbS${}_2$ under pressure
• Structural, electronic and magnetic properties of the Manganese telluride layers AMnTe2 (A=K, Rb, Cs) from first-principles calculations
• Spin-valley half-metal in systems with Fermi surface nesting
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Defect-induced magnetic structure of CuMnSb
• Superconductivity arising from layer-differentiation in multi-layer cuprates
• Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of Co${}_2$MnAl Heusler alloy
• First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
• Magnetic 2D electron liquid at the surface of Heusler semiconductors
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Electronic and magnetic properties of low dimensional system Co2TeO3Cl2
• Giant Positive Magnetoresistance and field-induced metal insulator transition in Cr2NiGa