Related papers: LaCoO3 - from first principles
We provide the proof for the 5D term origin of an excited triplet observed in the recent electron-spin-resonance (ESR) experiments by Noguchi et al. (Phys. Rev. B 66, 094404 (2002)). We have succeeded to fully describe experimental ESR…
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…
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…
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…
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 have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
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…
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…
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…
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…
We studied the Co valences and spin states in electron-doped LaCo$_{1-y}$Te$_{y}$O$_3$ by measuring x-ray absorption spectra and electron spin resonance. The low-temperature insulating state involves the low-spin Co$^{3+}$ ($S=0$) and the…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
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…
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…
The spin states and electronic structure of layered perovskite La1.5Ca0.5CoO4 are investigated using fullpotential linearized augmented plane-wave method. All the computational results indicate that the Co2+ ion is in a high-spin state and…
We present powder and single crystal X-ray diffraction data as evidence for a monoclinic distortion in the low spin (S=0) and intermediate spin state (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the…
In the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains made up of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Ca atoms. We analyzed the magnetic and electronic properties of these oxides on the…
In contrary to a claim of the recent Phys. Rev. Lett. 96 (2006) 027201 paper we maintain that the first excited state in LaCoO3 is the high-spin (HS) state (a lowest quasi-triplet from the octahedral subterm 5T2g of the 5D term, Phys. Rev.…
We argue that the electronic structure considered in a Phys. Rev. Lett. paper 94 (2005) 146402 of the Co3+ ion in the CoO6 octahedron of NaxCoO2 is completely wrong. The presented Fig. 1 is redrawn here as Fig. 1. For physically adequate…
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…