相关论文: Cluster Dynamical Mean-field calculations for TiOC…

The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…

The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…

Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…

We compare DNS calculations of homogeneous isotropic turbulence with the statistical properties of intra-cluster turbulence from the Matryoshka Run (Miniati 2014) and find remarkable similarities between their inertial ranges. This allowed…

The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…

Soft x-ray magnetic circular dichroism (XMCD) measurements at the Co L2,3 edges of Co doped rutile TiO2 at room temperature have revealed clear multiplet features characteristic of ferromagnetic Co2+ ions coordinated by O2- ions, being in…

Here we present a study of magnetism in \CTO\ anatase films grown by pulsed laser deposition under a variety of oxygen partial pressures and deposition rates. Energy-dispersive spectrometry and transition electron microscopy analyses…

The application of pressure can induce transitions between unconventional quantum phases in correlated materials. The inorganic compound TiOCl, composed of chains of S=1/2 Ti ions, is an ideal realization of a spin-Peierls system with a…

The effect of space distribution of randomly-placed particles in a representative composite volume on the thermoelastic effective properties and local stress and strain distribution is analyzed. Quantitative assessment is performed using…

Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…

We applied a mean-field approach associated to Monte Carlo simulations in order to study the spin-1 ferromagnetic Blume-Capel model in the square and the linear lattice. This new technique, which we call MFT-MC, determines the molecular…

We study the electronic and magnetic properties of T$_2$AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+$U$) in the…

Inspired by the recently theoretical development relevant to the experimental data of TlCuCl$_3$, particularly those associated with the universal scaling between the N\'eel temperature $T_N$ and the staggered magnetization density $M_s$,…

We present a real-frequency third-order strong-coupling impurity solver which employs quantics tensor cross interpolation (QTCI) for an efficient evaluation of the diagram weights. Applying the method to dynamical mean-field theory (DMFT)…

Equilibrium magnetization curve of a rigid finite-size spherical cluster of single-domain particles is investigated both numerically and analytically. The spatial distribution of particles within the cluster is random. Dipole-dipole…

Exact diagonalization studies of the level density in a six-electron quantum dot under magnetic fields around 7 T (``filling factor'' around 1/2) are reported. In any spin-polarization channel, two regimes are visible in the dot excitation…

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…

Dynamics is studied of an electron in a quasi-one-dimensional ballistic ring under circularly polarized electromagnetic field propagating along the normal to the ring plane. The average emission intensity from the ring is calculated. The…

The dimeric form of the single-molecule magnet [Mn$_4$O$_3$Cl$_4$(O$_2$CEt)$_3$(py)$_3$]$_2$ recently revealed interesting phenomena: no quantum tunneling at zero field and tunneling before magnetic field reversal. This is attributed to…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…