Related papers: Correlation-driven charge and spin fluctuations in…
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…
The spin state transition in LaCoO$_3$ has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge self-consistent Density Functional Theory + Embedded…
The spin transition in LaCoO3 is investigated by temperature-dependent resonant soft X-ray emission spectroscopy near the Co 2p absorption edges. This element-specific technique is more bulk sensitive with respect to the temperature induced…
We study ferromagnetic ordering and microscopic inhomogeneity in tensile strained LaCoO$_3$ using numerical simulations. We argue that both phenomena originate from effective superexchange interactions between atoms in the high-spin (HS)…
Using soft x-ray absorption spectroscopy and magnetic circular dichroism at the Co-$L_{2,3}$ edge we reveal that the spin state transition in LaCoO$_{3}$ can be well described by a low-spin ground state and a triply-degenerate high-spin…
The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…
We investigate the spin state of LaCoO3 using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. The GGA+U calculations provide a good description of the ground state for the experimentally estimated…
We carried out temperature-dependent (20 - 550 K) measurements of resonant inelastic X-ray scattering on LaCoO$_3$ to investigate the evolution of its electronic structure across the spin-state crossover. In combination with charge-transfer…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic…
Spin crossover is expected to enrich unusual physical states in various types of condensed matter. Through inelastic neutron scattering, we study the spin-state excitations in the canonical and advanced platform, LaCoO$_3$, and reveal that…
Neutron diffraction for a polycrystalline sample of LaCo$_{0.8}$Rh$_{0.2}$O$_{3}$ and synchrotron x-ray diffraction for polycrystalline samples of LaCo$_{0.9}$Rh$_{0.1}$O$_{3}$ and LaCo$_{0.8}$Rh$_{0.2}$O$_{3}$ have been carried out in…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
The structural properties of LaCoO3 were studied by means of high-resolution neutron powder diffraction in the temperature range 5<T<1000 K. Changes of the Co+3 spin states in this temperature interval are shown to affect not only the unit…
For many years a spin-state transition at $T \approx 100 K$ and insulator - metal transition (IMT) at $T_{IMT} \approx 600 K$ in LaCoO$_3 $ remains a mystery. Small low-spin - high-spin spin gap $\Delta _S = E\left( {HS} \right) - E\left(…
We compute correlation functions for one-dimensional electron systems which spin and charge degrees of freedom are coupled through spin-orbit coupling. Charge density waves, spin density waves, singlet- triplet- superconducting fluctuations…
We perform a comprehensive theoretical study of the pressure-induced evolution of the electronic structure, magnetic state, and phase stability of the late transition metal monoxides MnO, FeO, CoO, and NiO using a fully charge…
A gradual spin-state transition occurs in LaCoO3 around T~80-120 K, whose detailed nature remains controversial. We studied this transition by means of inelastic neutron scattering (INS), and found that with increasing temperature an…
The electronic structure of the perovskite La$_{1-x}$Sr$_x$CoO$_3$ has been obtained as a function of Sr substitution and volume from a series of generalized-gradient-corrected, full-potential, spin-density-functional band structure…
We use the dynamical mean-field theory to study a p-d Hubbard Hamiltonian for LaCoO3 derived from ab initio calculations in local density approximation (LDA+DMFT scheme). We address the origin of local moments observed above 100 K and…