Related papers: Disproportionation and Metallization at Low-Spin t…
Charge disproportionation transitions in complex oxides most commonly link high-temperature phases containing identical cations with the same oxidation state and crystallographic site, to low-temperature phases in which charge transfer…
A powerful new impurity solver is shown to permit a systematic study of the doping driven Mott transition in a one-band Hubbard model within the framework of single-site dynamical mean field theory. At small dopings and large interaction…
The magnetic moment induced by an external magnetic field of 5.8 T on the Co3+ ions in LaCoO3 has been measured by polarized neutron diffraction. Measurements were made at 100 K, near to the spin-state transition, at 1.5 K and at 285 K. The…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
Spin-state transitions are the hallmark of rare-earth cobaltates. In order to understand them, it is essential to identify all relevant parameters which shift the energy balance between spin states, and determine their trends. We find that…
The high-temperature superconducting state in cuprates appears if charge carriers are doped into a Mott insulating parent compound. An unresolved puzzle is the unconventional nature of the normal state above the superconducting dome, and…
The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in…
Local structural measurements have been performed on hexagonal HoMnO3 in order to ascertain the specific changes in bond distances which accompany magnetic ordering transitions. The transition from paramagnetic to the antiferromagetic…
We investigate the characteristics of the metallic phase near the Mott transition in the Kagom\'e lattice Hubbard model using the cellular dynamical mean field theory. By calculating the specific heat and spin correlation functions, we…
Using the dynamical mean-field approximation we investigate formation of excitonic condensate in the two-band Hubbard model in the vicinity of the spin-state transition. With temperature and band filling as the control parameters we realize…
We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using experimental crystallographic data for both…
The interplay between crystal electric field splitting of d states and Hund's rule exchange energy in cobalt-based perovskites offers a promising avenue for inducing spin-state transitions. This study reports a new body-centered tetragonal…
We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we…
The anisotropic degenerate two-orbital Hubbard model is studied within dynamical mean-field theory at low temperatures. High-precision calculations on the basis of a refined quantum Monte Carlo (QMC) method reveal that two distinct…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
The combination of spin-orbit coupling with interactions results in many exotic phases of matter. In this Letter, we investigate the superconducting pairing instability of the two-dimensional extended Hubbard model with both Rashba and…
We use dynamical mean-field theory to study how electronic transport in multi-orbital metals is influenced by correlated (nominally) empty orbitals that are in proximity to the Fermi level. Specifically, we study 2 + 1 orbital and 3 + 2…
Mixed order phase transitions (MOT), which display discontinuous order parameter and diverging correlation length, appear in several seemingly unrelated settings ranging from equilibrium models with long-range interactions to models far…
A gradual spin-state transition occurs in LaCoO3 around T~80-120 K, whose detailed nature remains controversial. We studied this transition by means of inelastic neutron scattering (INS), and found that with increasing temperature an…
Using the formalism of pseudospin and isospin operators the Hamiltonian of an effective Kugel-Khomskii model with spin-orbit coupling is derived with an exact account of the $t_{2g}$ multiplet splitting by the crystal field. An analytical…