Related papers: Correlation-driven charge and spin fluctuations in…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
An effective field theory is derived that describes the low-frequency spin dynamics in the low-temperature orthorombic phase of La_2CuO_4. Restricted to a single CuO_2 layer the effective theory is a simple generalization of the…
Low energy spin excitations were investigated in the static stripe phase of La_{2-x}Sr_xCuO_4 using elastic and inelastic neutron scattering on single crystals. For x = 1/8 in which long-range static stripe order exists, an energy gap of…
We study electrons hopping on a kagome lattice at third filling described by an extended Hubbard Hamiltonian with on-site and nearest-neighbour repulsions in the strongly correlated limit. As a consequence of the commensurate filling and…
We present a formalism for strongly correlated electrons systems which consists in a local approximation of the dynamical three-leg interaction vertex. This vertex is self-consistently computed with a quantum impurity model with dynamical…
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 present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
A self-consistent theory of both spin and charge fluctuations in the Hubbard model is presented. It is in quantitative agreement with Monte Carlo data at least up to intermediate coupling $(U\sim 8t)$. It includes both short-wavelength…
We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using experimental crystallographic data for both…
In many transition metal compounds, in particular those containing Fe^{2+} and Co^{3+}, there occur spin-state transitions between low-spin and high-spin (or intermediate-spin) states. We show that typical interactions between similar…
The electronic properties of the polar interface between insulating oxides is a subject of great current interest. An exciting new development is the observation of robust magnetism at the interface of two non-magnetic materials LaAlO_3…
We propose a minimal tight-binding model for the electronic interface layer of the LaAlO$_3$/SrTiO$_3$ heterostructure with oxygen vacancies. In this model, the effective carriers are subject to oxygen vacancy induced magnetic impurities.…
Heterointerfaces of SrTiO$_{3}$ with other transition metal oxides make up an intriguing family of systems with a bounty of coexisting and competing physical orders. Some examples, such as LaAlO$_{3}$/SrTiO$_{3}$, support a high carrier…
We propose a model for high-Tc superconductors that includes both the spin fluctuations of the Cu++ magnetic ions and of the spins of O-- doped holes (spinons). The charge of the dopants (holons) is associated to quantum skyrmion…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
The origin of the $3 \times 1$ reconstruction observed in epitaxial LaCoO$_{3}$ films on SrTiO$_3(001)$ is assessed by using first-principles calculations including a Coulomb repulsion term. We compile a phase diagram as a function of the…
The spin Hall (SH) effect, the conversion of the electric current to the spin current along the transverse direction, relies on the relativistic spin-orbit coupling (SOC). Here, we develop a microscopic theory on the mechanisms of the SH…
The charge state of an ion provides a simplified electronic picture of the bonding in compounds, and heuristically explains the basic electronic structure of a system. Despite its usefulness, the physical and chemical definition of a charge…
We investigate the superconducting (SC) state in two-dimensional extended Hubbard model at a quarter-filling with the on-site repulsive interaction ($U$) and the nearest-neighbor one ($V$), which lead to the spin fluctuation and the charge…