Related papers: Ground state, electronic structure and magnetism o…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…
We argue that in LaCoO3 exists the fine electronic structure associated with the atomic-like states of the Co3+ ions and caused by the crystal-field and intra-atomic spin-orbit interactions. This low-energy fine electronic structure has to…
We have attributed magnetism and electronic structure of V2O3 to the V3+ ions. We claim that the V3+ ion in V2O3 should be considered as described by the quantum numbers S=1 and L=3. Such quantum numbers result from two Hund's rules. The…
We have developed the crystal-field approach with strong electron correlations, extended to the Quantum Atomistic Solid-State theory (QUASST), as a physically relevant theoretical model for the description of electronic and magnetic…
Our success in description of recent electron-spin-resonance results on Mott insulator LaCoO3, Phys. Rev. B 67 (2003) 172401, lies in taking into account strong electron correlations among d electrons and the relativistic spin-orbit…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…
We have performed calculations of the electronic structure of LaCoO3 from first principles, assuming the atomistic construction of matter and the electrostatic origin of the crystal-field splitting. In our atomic-like approach QUASST the d…
We have described properties of LiCoO_2 within the Quantum Atomistic Solid State (QUASST) theory taking into account very strong electron correlations, predominantly of the intra-atomic origin, spin-orbit coupling and the detailed local…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
The aim of this work is to unravel a basic microscopic picture behind complex magnetic properties of hexagonal manganites. For these purposes, we consider two characteristic compounds: YMnO3 and LuMnO3, which form different magnetic…
We point out that the orbital magnetism has to be taken into account in the description of real 3d-ion compounds. According to the developed by us the Quantum-Atomistic Solid-State (QUASST) theory in compounds containing open…
We have studied the local electronic structure of LaMn0.5Co0.5O3 using soft-x-ray absorption spectroscopy at the Co-L_3,2 and Mn-L_3,2 edges. We found a high-spin Co^{2+}--Mn^{4+} valence state for samples with the optimal Curie…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
It has been shown that relativistic spin-orbit effects have enormous influence on the electronic structure of the correlated electron systems 3dn. The s-o coupling produces the fine electronic structure with a large number of low- energy, <…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…
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…