Anisotropy and Magnetism in the LSDA+U Method

Abstract

Consequences of anisotropy (variation of orbital occupation) and magnetism, and their coupling, are analyzed for LSDA+U functionals, both the commonly used ones as well as less commonly applied functionals. After reviewing and extending some earlier observations for an isotropic interaction, the anisotropies are examined more fully and related to use with the local density (LDA) or local spin density (LSDA) approximations. The total energies of all possible integer configurations of an open $f$ shell are presented for three functionals, where some differences are found to be dramatic. Differences in how the commonly used "around mean field" (AMF) and "fully localized limit" (FLL) functionals perform are traced to such differences. The LSDA+U interaction term, applied self-consistently, usually enhances spin magnetic moments and orbital polarization, and the double-counting terms of both functionals provide an opposing, moderating tendency ("suppressing the magnetic moment"). The AMF double counting term gives magnetic states a significantly larger energy penalty than does the FLL counterpart.

14 pages, 4 figures. Corrected some typos in references. Added reference to PAW+U. Increased size of Fig. 3

References in corpus (11)

• Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
• Correlated metals and the LDA+U method
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
• Ground State Theory of delta-Pu
• Magnetic state of plutonium ion in metallic Pu and its compounds
• Coulomb-U and magnetic moment collapse in $\delta$-Pu
• Charge Disproportionation and Spin Ordering Tendencies in Na(x)CoO2
• Magnetic Coupling Between Non-Magnetic Ions: Eu3+ in EuN and EuP
• Study of Correlation Effects in the High Formal Oxidation State Compound Sr${}_2$CoO${}_4$
• Electronically coupled complementary interfaces between perovskite band insulators

Cited by in corpus (107)

• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Half-metallic semiDirac point generated by quantum confinement in TiO${}_2$/VO${}_2$ nanostructures
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• The nature of the electronic band gap in lanthanide oxides
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Mimicking cuprates: large orbital polarization in a metallic square-planar nickelate
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• First principles study of electronic and structural properties of CuO
• Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
• Interplay between spin-orbit coupling and Hubbard interaction in SrIrO3 and related Pbnm perovskites
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• beta-Cu2V2O7: a spin-1/2 honeycomb lattice system
• The importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO2 from DFT+U
• Compensated magnetism by design in double perovskite oxides
• Magnetic anisotropy and spin-polarized two-dimensional electron gas in the van der Waals ferromagnet Cr${}_2$Ge${}_2$Te${}_6$
• Issues with J-dependence in the LSDA+U method for non-collinear magnets
• The role of non-local exchange in the electronic structure of correlated oxides
• Strong Superexchange in a $d^{9-\delta }$ Nickelate Revealed by Resonant Inelastic X-Ray Scattering
• Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices
• Metal-insulator transition through a semi-Dirac point in oxide nanostructures: VO${}_2$ (001) layers confined within TiO${}_2$
• Sr${}_6$Co${}_5$0{${}_1$${}_5$}: non-one-dimensional behavior of a charge ordered structurally quasi-one-dimensional oxide
• Metal-insulator transition in layered nickelates La${}_3$Ni${}_2$O${}_{7-\delta }$ ($\delta$=0.0, 0.5, 1)
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Bridging frustrated-spin-chain and spin-ladder physics: quasi-one-dimensional magnetism of BiCu2PO6
• Electronic structure and magnetism in infinite-layer nickelates RNiO${}_2$ (R= La-Lu)
• The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals
• Parametrization of LSDA+$U$ for noncollinear magnetic configurations: Multipolar magnetism in UO${}_2$
• Quantum Confinement Induced Molecular Mott Insulating State in La${}_4$Ni${}_3$O${}_8$
• Crystal field and magnetic structure of UO${}_2$
• Microscopic magnetic modeling for the $S$=1/2 alternating chain compounds Na${}_3$Cu${}_2$SbO${}_6$ and Na${}_2$Cu${}_2$TeO${}_6$
• Obtaining correct orbital ground states in $f$ electron systems using a nonspherical self-interaction corrected LDA+$U$ method
• Spin-orbit coupling, strong correlation, and insulator-metal transitions: the J${}_{\mathrm{eff}}$ =3\2 ferromagnetic Mott insulator Ba${}_2$NaOsO${}_6$
• Pressure-induced metal-insulator and spin-state transition in low-valence layered nickelates
• Theoretical investigation into the possibility of very large moments in Fe16N2
• Spin-Orbit Coupling Induced Degeneracy in the Anisotropic Unconventional Superconductor UTe${}_2$
• Effects of Sr-doping on the electronic and spin-state properties of infinite-layer nickelates
• Antiferromagnetic metal phase in an electron-doped rare-earth nickelate
• Interplay between Spin-Orbit Coupling and Strong Correlation Effects: Comparison of Three Osmate Double Perovskites: Ba${}_{2}A$OsO${}_6$ ($A=$Na, Ca, Y)
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Orbital-resolved DFT+U for molecules and solids
• Octahedral Engineering of Orbital Polarizations in Charge Transfer Oxides
• Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory
• UTe${}_2$: a nearly insulating half-filled $j=\frac{5}{2}$ $5f^3$ heavy fermion metal
• Dynamical Mean-Field Theory for Molecules and Nanostructures
• Magnetic properties of the low-dimensional spin-1/2 magnet α-Cu_2As_2O_7
• Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
• Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U
• Unusual ferromagnetic superexchange in CdVO3: The role of Cd
• Electron Confinement, Orbital Ordering, and Orbital Moments in $d^0$-$d^1$ Oxide Heterostructures
• Many-body effects in x-ray absorption and magnetic circular dichroism spectra within the LSDA+DMFT framework
• A $j_{\mathrm{eff}}=1/2$ Kitaev material on the triangular lattice: The case of NaRuO${}_2$
• Cubic interaction parameters for t2g Wannier orbitals
• An electronic origin of charge order in infinite-layer nickelates
• Compensated Half-metallicity in the Trigonally Distorted Perovskite-type NiCrO${}_3$
• Altermagnetic splitting of magnons in hematite ($\alpha$-Fe${}_2$O${}_3$)
• Room-temperature ferrimagnetism of anti-site-disordered Ca2MnOsO6
• A DFT+U type functional derived to explicitly address the flat plane condition
• Spin triplet superconductivity driven by finite momentum spin fluctuations
• Half-metallicity and magnetism in the Co${}_2$MnAl/CoMnVAl heterostructure
• Decorated Shastry-Sutherland lattice in the spin-1/2 magnet CdCu2(BO3)2
• Uniform spin chain physics arising from NCN bridges in CuNCN: surprises on the way from copper oxides to their nitride analogs
• Giant magnetoresistance, Fermi surface topology, Shoenberg effect and vanishing quantum oscillations in type-II Dirac semimetal candidates MoSi${}_2$ and WSi${}_2$
• Electronic structure of V${}_4$O${}_7$: charge ordering, metal-insulator transition and magnetism
• Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type
• Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
• Frustrated Magnetism in Mott Insulating (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Charge States of Ions, and Mechanisms of Charge-Ordering Transitions
• Magnetism and electronic structure calculation of SmN
• Kondo-Ising and Tight-Binding Models for TmB4
• The role of non-spherical double counting in DFT+DMFT: total energy and structural optimization of pnictide superconductors
• Proposed ordering of textured spin singlets in a bulk infinite layer nickelate
• Spin Spiral and Topological Hall Effect in a Metamagnet Fe${}_3$Ga${}_4$
• Orbital ordering, ferroelasticity, and the large pressure induced volume collapse in PbCrO3
• Phase transitions of LaMnO${}_3$ and SrRuO${}_3$ from DFT + U based machine learning force fields simulations
• Enhanced thermoelectric response of hole-doped La${}_2$NiO${}_{4+\delta }$ by ab initio calculations
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• Two-band Conduction and Nesting Instabilities in Superconducting Ba${}_2$CuO${}_{3+\delta }$: a First Principles Study
• Evaluation of Compensated Magnetism in La${}_2$VCuO${}_6$: Exploration of Charge States
• Doping-dependent bandwidth renormalization and spin-orbit coupling in (Sr${}_{1-x}$La${}_x$)${}_2$RhO${}_4$
• Pressure-induced Frustration of Magnetic Coupling in Elemental Europium
• Organometallic-like localization of 4d-derived spins in an inorganic conducting niobium suboxide
• Analysis of charge states in the mixed valent ionic insulator AgO
• Growth of self-integrated atomic quantum wires and junctions of a Mott semiconductor
• Electronic structure of CeCo${}_{1-x}$Fe${}_x$Ge${}_3$ studied by X-ray photoelectron spectroscopy and first-principles calculations
• Influence of Pr substitution on physical properties of Ce${}_{1-x}$Pr${}_x$CoGe${}_3$ system: A combined experimental and first-principles study
• The tilted-plane structure of the energy of finite quantum systems
• Extended Hubbard model with renormalized Wannier wave functions in the correlated state II: Quantum critical scaling of the wave function near the Mott-Hubbard transition
• Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb${}_3$AuGe${}_2$In${}_3$
• Strong interactions, narrow bands, and dominant spin-orbit coupling in Mott insulating quadruple perovskite CaCo3V4O12
• PuPt2In7: a computational and experimental investigation
• Exfoliation and Optical Properties of S=1 Triangular Lattice Antiferromagnet NiGa${}_2$S${}_4$
• Flat-plane based double-counting free and parameter free many-body DFT+U
• First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
• Electronic structure of YbFe${}_4$Al${}_8$ antiferromagnet: A combined X-ray photoelectron spectroscopy and first-principles study
• First-principles prediction of phase transition of YCo${}_5$ from self-consistent phonon calculations
• Exploring strong electronic correlations in the breathing kagome metal Fe${}_3$Sn
• Magnetic fluctuations and anisotropy in UTe2: a multi-orbital study based on GGA+U and RPA
• Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems
• A $d^8$ anti-Hund's Singlet Insulator in an Infinite-layer Nickelate
• Phonon spectrum in the spin-Peierls phase of CuGeO${}_3$
• Electronic structure of UTe${}_2$ under pressure
• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO${}_3$
• Ab initio study of the influence of nanoscale doping inhomogeneities in the phase separated state of La${}_{1-x}$Ca${}_x$MnO${}_3$
• Tunnelling matrix elements with antiferromagnetic Gutzwiller wave functions