相关论文: Spin state transition and covalent bonding in LaCo…

The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By…

We investigate the two-orbital Hubbard model, which reproduces the electron and hole Fermi surfaces in the iron pnictide superconductors, in the presence of the Jahn-Teller electron-phonon coupling by using the dynamical mean-field theory.…

The Bose-Hubbard model effectively describes bosons on a lattice with on-site interactions and nearest-neighbour hopping, serving as a foundational framework for understanding strong particle interactions and the superfluid to Mott…

A parameterized effective Hamiltonian approach is used to investigate KTaO$_3$. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectric is well reproduced by this approach, once quantum effects…

Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing…

Motivated by recent progress in the realization of artificial gauge fields and $SU(N)$ Mott insulators using alkaline-earth-like atoms in optical lattices, we develop an unbiased $SU(N)$ real-space dynamical mean-field theory (DMFT)…

We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential and focus on paramagnetic effects of the external magnetic field. The Hamiltonian considered consists of…

We investigate the phase diagram of the spin-orbit-coupled three orbital Hubbard model at arbitrary filling by means of dynamical mean-field theory combined with continuous-time quantum Monte Carlo. We find that the spin-freezing crossover…

Photoemission spectroscopy is a powerful technique for studying electronic structure and spin-state transitions, as it reveals changes in the orbital configuration accompanying a spin-state crossover. In this report, we combine…

Strongly correlated fermions in a crystal or in an optical lattice in the presence of binary alloy disorder are investigated. We employ the statistical dynamical mean-field theory, which incorporates both, local fluctuations due to disorder…

The question of how localized electrons interact with delocalized electrons is central to many problems at the forefront of solid state physics. The simplest example is the Kondo phenomenon, which occurs when an impurity atom with an…

On the basis of the multi-orbital dynamical mean field theory, a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) is studied at five electrons per site. The numerical calculations are performed by employing the…

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…

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…

The diamagnetic-paramagnetic and insulator-metal transitions in LnCoO3 perovskites (Ln = La, Y, rare earths) are reinterpreted and modeled as a two-level excitation process. In distinction to previous models, the present approach can be…

A model of mobile-bond defects is tentatively proposed to analyze the "anomalies" observed on the NMR spectrum of the quantum Heisenberg chains of Sr2CuO3. A bond-defect is a local change in the exchange coupling. It results in a local…

Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…

In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…

We have investigated electronic and magnetic properties of the pyrite-type CoS_2 using the linearized muffin-tin orbital (LMTO) band method. We have obtained the ferromagnetic ground state with nearly half-metallic nature. The half-metallic…