Spin state transition in LaCoO3 by variational cluster approximation

Abstract

The variational cluster approximation is applied to the calculation of thermodynamical quantities and single-particle spectra of LaCoO3. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a CoO6 cluster. The VCA correctly predicts LaCoO3 as a paramagnetic insulator and a gradual and relatively smooth increase of the occupation of high-spin Co3+ ions causes the temperature dependence of entropy and magnetic susceptibility. The single particle spectral function agrees well with experiment, the experimentally observed temperature dependence of photoelectron spectra is reproduced satisfactorily. Remaining discrepancies with experiment highlight the importance of spin orbit coupling and local lattice relaxation.

Revtex file with 10 eps figures

References in corpus (13)

• The spin state transition in LaCoO${}_3$; revising a revision
• Variational cluster approach to correlated electron systems in low dimensions
• Variational cluster approach to spontaneous symmetry breaking: The itinerant antiferromagnet in two dimensions
• Self-energy-functional approach: Analytical results and the Mott-Hubbard transition
• Model for the Magnetic Order and Pairing Channels in Fe Pnictide Superconductors
• Local correlations and hole doping in NiO: a dynamical mean field study
• Local Structure of La1-xSrxCoO3 determined from EXAFS and neutron PDF studies
• Absence of Hole Confinement in Transition Metal Oxides with Orbital Degeneracy
• Anomalous expansion and phonon damping due to the Co spin-state transition in RCoO_3 with R = La, Pr, Nd and Eu
• Suppression of spin-state transition in epitaxially strained LaCoO_{3}
• Correlated band structure of NiO, CoO and MnO by variational cluster approximation
• Investigation of unoccupied electronic states of LaCoO${}_3$ and PrCoO${}_3$ using inverse photoemission spectroscopy and GGA + $U$ calculations
• From cluster to solid - the variational cluster approximation applied to NiO

Cited by in corpus (20)

• Soft x-ray magnetic circular dichroism of LaCoO${}_3$, La${}_{0.7}$Ce${}_{0.3}$CoO${}_3$, and La${}_{0.7}$Sr${}_{0.3}$CoO${}_3$ films: Evidence for Co valency-dependent magnetism and magnetic anisotropy
• Spin state transition and covalent bonding in LaCoO3
• Thermoelectricity in correlated narrow-gap semiconductors
• Excitonic Instability at the Spin-State Transition in the Two-Band Hubbard Model
• Interaction-induced quantum anomalous Hall phase in (111) bilayer of LaCoO${}_3$
• Field-induced exciton condensation in LaCoO3
• Coulomb correlations intertwined with spin and orbital excitations in LaCoO${}_3$
• Importance of exchange-anisotropy and superexchange for the spin-state transitions in LnCoO3 (Ln=La,Y,RE) cobaltates
• A New Era of Excitonic Insulators
• Variational cluster approach to thermodynamic properties of interacting fermions at finite temperatures: A case study of the two-dimensional single-band Hubbard model at half filling
• Role of Entropy and Structural Parameters in the Spin State Transition of LaCoO${}_3$
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Variational cluster approach to ferromagnetism in infinite dimensions and in one-dimensional chains
• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
• Symmetry Preservation and Critical Fluctuations in a Pseudospin Crossover Perovskite LaCoO${}_3$
• Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
• Brillouin-zone integration scheme for many-body density of states: Tetrahedron method combined with cluster perturbation theory
• Cobalt spin state above the valence and spin-state transition in (Pr0.7Sm0.3)0.7Ca0.3CoO3
• Strong effects of thermally induced low-spin-to-high-spin crossover on transport properties of correlated metals