Related papers: Spin state transition and covalent bonding in LaCo…
Single cobalt atoms on the (111) surfaces of noble metals were for a long time considered prototypical systems for the Kondo effect in scanning tunneling microscopy experiments. Yet, recent first-principle calculations suggest that the…
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…
Using the combination of a new effective Hamiltonian approach and hybrid Monte-Carlo simulations, we unveil a variety of partially magnetically ordered (PMO) phases in the Kondo lattice model. Our approximation is motivated by two crucial…
Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic…
We revisit Stoner instability, an old problem but in a modern point of view. An idea is to extract out dynamics of directional fluctuations of spins explicitly, resorting to the CP$^{1}$ representation and integrating over their amplitude…
Strong spin-orbit coupling (SOC) effects of heavy $d$-orbital elements have long been neglected in describing the ground states of their compounds thereby overlooking a variety of fascinating and yet unexplored magnetic and electronic…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with…
The explanation of heavy-fermion superconductivity is a long-standing challenge to theory. It is commonly thought to be connected to non-local fluctuations of either spin or charge degrees of freedom and therefore of unconventional type.…
We present a scenario that the multi-component fluctuations, especially those of the spin-orbital coupled modes, lead to the mass enhancement observed in LiV_2O_4. This phenomena is possible because all these modes are fluctuating due to…
Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…
We report on a 59Co NMR investigation of the trigonal cobaltate Ca3Co2O6 carried out on a single crystal, providing precise determinations of the electric field gradient and chemical shift tensors, and of the internal magnetic fields at the…
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…
In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the…
The orbital and spin moment of the Co2+ ion in CoO has been calculated within the quasi-atomic approach with taking into account the intra-atomic spin-orbit coupling and crystal field interactions. The orbital moment of 1.38 m_B amounts at…
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…
Using the tight-binding model and density functional theory, the topological invariant of the two-dimensional (2D) group III-V and IV-IV compounds are studied in the absence and the presence of an external perpendicular electric field and…
$La_xCa_{1-x}MnO_3$ (LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin-polarons of different configurations is possible in the G-type antiferromagentic…
We study theoretically the simultaneous, photo-induced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corre- sponding transition probability is…
Calculations for spin-phonon coupling constants in CuGeO3 are presented, applying fourth order superexchange perturbation theory to an extended Hubbard model. In our treatment, the intermediate oxygen ligand states are described by…