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The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this…
The incommensurate composite systems M14Cu24O41 (M=Ca,Sr,La) are based on two fundamental structural units: CuO2 chains and Cu2O3 ladders. We present electronic structure calculations within density functional theory in order to address the…
We investigate the electronic structure of 4d transition metal oxides, CaRuO3 and SrRuO3. The analysis of the photoemission spectra reveals significantly weak electron correlation strength (U/W ~ 0.2) as expected in 4d systems and resolves…
The ab-plane reflectance of a Pr2CuO4 single crystal has been measured over a wide frequency range at a variety of temperatures, and the optical properties determined from a Kramers-Kronig analysis. Above ~ 250 K, the low frequency…
We study the electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ by means of density-functional band theory, Hubbard model calculations, and angle-resolved photoelectron spectroscopy (ARPES). The experimental…
We present an investigation of the 2D attractive Hubbard model, considered as an effective model relevant to superconductivity in strongly interacting electron systems. We use both hybrid Monte Carlo simulations and existing hopping…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
In a first-principles study based on density-functional theory and many-body perturbation theory we investigate the electronic properties and the optical excitations of ZrS$_2$ and HfS$_2$ monolayers and their van der Waals heterostructure.…
Motivated by the successful synthesis of isolated ZrS2 and HfS2 transition metal dichalcogenide (TMD) monolayers and inspired by their nearly identical lattice constants, we construct and investigate a vertical ZrS2/HfS2 van der Waals (vdW)…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
The optical conductivity of CuO2 (copper-oxygen) planes in p- and n-type cuprates thin films at various doping levels is deduced from highly accurate reflectivity data. The temperature dependence of the real part sigma1(omega) of this…
We investigate filling dependence of the zigzag Hubbard ladder, using density matrix renormalization group method. We illustrate the chemical-potential vs. electron-density and spin gap vs. electron density curves, which reflect…
The occupied and the unoccupied electronic structure of CeAg$_2$Ge$_2$ single crystal has been studied using high resolution photoemission and inverse photoemission spectroscopy respectively. High resolution photoemission reveals the clear…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
We study the effect of coupling an electronic reservoir to a Hubbard model and to a Dimer Hubbard Model. This is motivated by recent experiments on the effect of illumination on the insulator-metal transition in a vanadium oxides and…
The microscopic understanding of high-temperature superconductivity in cuprates has been hindered by the apparent complexity of crystal structures in these materials. We used scanning tunneling microscopy and spectroscopy to study an…
We study the electronic structure of HgBa$_2$Ca$_2$Cu$_3$O$_{8+\delta}$ (Hg1223 ; T$_{c}$ = 134 K) using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). Resonant valence band PES across the O K-edge and Cu L-edge…
We present magnetic susceptibility measurements on MgV$_2$O$_5$, a compound in which the vanadium oxide planes have the same topology as in CaV$_2$O$_5$. The most striking property is that there is an energy gap of about 15 K, much smaller…
We combine well-controlled analytical and numerical methods to determine the optical conductivity of the one-dimensional Mott-Hubbard insulator at zero temperature. A dynamical density-matrix renormalization group method provides the entire…