相关论文: Tunable site- and orbital-selective Mott transitio…

Dimensionality and electronic correlations are crucial elements of many quantum material properties. An example is the change of the electronic structure accompanied by the loss of quasiparticles when a metal is reduced from three…

We have investigated the effect of nanometric grain size on magnetic properties of single phase, nanocrystalline, granular La0.7Ca0.3MnO3 (LCMO) sample. We have considered core-shell structure of our LCMO nanoparticles, which can explain…

We investigate the effect of quantum confinement on the ferromagnetism of diluted magnetic semiconductor Ga$_{1-x}$Mn$_x$As using a combination of tight-binding and density functional methods. We observe strong majority-spin Mn $d$-As $p$…

We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…

We study analytically the Mott transition of the N-orbital Hubbard model using dynamical mean-field theory and a low-energy projection onto an effective Kondo model. It is demonstrated that the critical interaction at which the insulator…

Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement…

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…

The study of the strength of correlations in Na$_x$CoO$_2$ is extended to the x=0 end of the phase diagram where Mott insulating behavior has been widely anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to a Mott…

V2O3 is the prototype system for the Mott transition, one of the most fundamental phenomena of electronic correlation. Temperature, doping or pressure induce a metal to insulator transition (MIT) between a paramagnetic metal (PM) and a…

By means of hybrid density functional theory we investigate the evolution of the structural, electronic and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO$_3$ under pressure. We predict a transition from a…

Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…

We carried out temperature-dependent (20 - 550 K) measurements of resonant inelastic X-ray scattering on LaCoO$_3$ to investigate the evolution of its electronic structure across the spin-state crossover. In combination with charge-transfer…

We study and compare magnetic and electron paramagnetic resonance behaviors of bulk and nanoparticles of Nd(1-x)CaxMnO3 in hole doped (x = 0.4;NCMOH) and electron doped (x = 0.6;NCMOE) samples. NCMOH in bulk form shows a complex temperature…

Within a rather general tight-binding framework, we studied the magnetic properties of Ni$_{n}$ clusters with $n=9$ through 60. In addition to usual hopping, exchange, and spin-orbit coupling terms, our Hamiltonian also included orbital…

A temperature-dependent EXAFS investigation of La{1-x}Ca{x}MnO3 is presented for the concentration range that spans the ferromagnetic-insulator (FMI) to ferromagnetic-metal (FMM) transition region, x = 0.16-0.22. The samples are insulating…

The correlation-driven Mott transition is commonly characterized by a drop in resistivity across the insulator-metal phase boundary; yet, the complex permittivity provides a deeper insight into the microscopic nature. We investigate the…

Systematic measurements pertinent to the magnetocaloric effect and nature of magnetic transition around the transition temperature are performed in the 10 nm Pr0.5Ca0.5MnO3 nanoparticles (PCMO10) . Maxwell relation is employed to estimate…

In transition metal oxides, quantum confinement arising from a large surface to volume ratio often gives rise to novel physico-chemical properties at nanoscale. Their size dependent properties have potential applications in diverse areas,…

We investigate the properties of a two-orbital Hubbard model with unequal bandwidths on the square lattice in the framework of the dynamical cluster approximation (DCA) combined with a continuous-time quantum Monte Carlo (CT QMC) algorithm.…

We examine the effect of an FET geometry on the charge ordering phase diagram of transition metal oxides using numerical simulations of a semiclassical model including long-range Coulomb fields, resulting in nanoscale pattern formation. We…