Related papers: Spin state transition in LaCoO3 by variational clu…
We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site…
EuTiO_3 is shown to exhibit novel strong spin-charge-lattice coupling deep in the paramagnetic phase. Its existence is evidenced by an, until now, unknown response of the paramagnetic susceptibility at temperatures exceeding the structural…
The dimerized S=1/2 spins of the Cu ions in TlCuCl3 are ordered antiferromagnetically in the presence of a field larger than about 54 kOe in the zero-temperature limit. Within the mean-field approximation all thermal effects are frozen out…
A phenomenological description for the dynamical spin susceptibility $\chi({\bf q},\omega;T)$ observed in inelastic neutron scattering measurements on powder samples of LiV$_2$O$_4$ is developed in terms of the parametrized self-consistent…
A wide family of cobalt oxides of formulation (Pr,Ln,Ca)CoO3 (Ln being a lanthanide) exhibits a coupled valence and spin-state transition (VSST) at a temperature T*, which involves two concomitant modifications: (i) a change in the spin…
We investigate the quantum evolution of spin states of a single molecular magnet in a local electric field. The decoherence of a $\texttt{\{}\emph{Cu}_3\texttt{\}}$ single molecular magnet weakly coupled to a thermal bosonic environment can…
Spin-state crossover beyond a conventional ligand-field theory has been a fundamental issue in condensed matter physics. Here, we report microscopic observations of spin states and low-energy dynamics through orbital-resolved NMR…
From low-temperature Synchrotron X-ray diffraction, a precise thermal characterization of octahedral distortions in single phase Ruddlesden-Popper Ca3Mn2O7 is performed. Highly sensitive close-steps temperature dependences of Mn-O-Mn bond…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
We study the behaviour of the electronic chemical potential in YBa2Cu3O near the superconducting transition using the spin-wave exchange theory of pairing. We find that the experimental value of the jump in the temperature derivative of the…
We present an inelastic neutron scattering study of the low energy crystal-field excitations in the lightly doped cobalt perovskite La_0.998Sr_0.002CoO_3. In contrast to the parent compound LaCoO_3 an inelastic peak at energy transfer ~0.75…
CoO has an odd number of electrons in its unit cell, and therefore is expected to be metallic. Yet, CoO is strongly insulating owing to significant electronic correlations, thus classifying it as a Mott insulator. We investigate the…
Ordering and quantum fluctuations of orbital degrees of freedom are studied theoretically for LaVO$_3$ in spin-C-type antiferromagnetic state. The effective Hamiltonian for the orbital pseudospin shows strong one-dimensional anisotropy due…
We have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained…
Ultrafast quantum dynamics relaxation of a photoexcited state in a strongly correlated spin crossover system LaCoO3 under a sudden perturbation is considered with the density matrix generalized master equation. The magnetization and…
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…
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…
Magnetic properties of stechiometric YTiO3 has been calculated within the single-ion-based paradigm taking into account the low-symmetry crystal field and the intra-atomic spin-orbit coupling of the Ti3+ ion. Despite of the very simplified…
Modifying the conventional spin-wave theory in a novel manner based on the Wick decomposition, we present an elaborate thermodynamics of square-lattice quantum antiferromagnets. Our scheme is no longer accompanied by the notorious problem…
Using Co-L_(2,3) and O-K x-ray absorption spectroscopy, we reveal that the charge ordering in La_(1.5)Sr_(0.5)CoO4 involves high spin (S=3/2) Co^2+ and low spin (S=0) Co^3+ ions. This provides evidence for the spin blockade phenomenon as a…