Related papers: Effects of different metal cations on conformation…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
We report measurements of the magnetic susceptibility of twinned single crystals of YBa$_{2}$Cu$_{3}$O$_{6+x}$ from just above their superconducting transition temperatures to 300 K with magnetic fields of up to 5 T applied parallel and…
We present results of electrical resistivity, magnetoresistance and ac and dc magnetic susceptibility on polycrystalline samples of the type La(0.5)Ca(0.5-x)Ba(x)MnO(3) synthesized under identical heat treatment conditions. The substitution…
In physical systems, coupling to the environment gives rise to dissipation and decoherence. For nanoscopic materials this may be a determining factor of their physical behavior. However, even for macroscopic many-body systems, if the…
We use low energy optical spectroscopy and first principles LDA+DMFT calculations to test the hypothesis that the anomalous transport properties of strongly correlated metals originate in the strong temperature dependence of their…
We have calculated the optical spectra of Na$_{x}$CoO$_2$ for $x$=0.3, 0.5, and 0.7 within the LDA. We compare our results to available experimental data and show that the important features and trends are reproduced well, but there is a…
Non-centrosymmetric EuTGe3 (T=Co, Ni, Rh, and Ir) possesses magnetic Eu2+ ions and antiferromagnetic ordering appears at low temperatures. Transition metal substitution leads to changes of the unit cell volume and of the magnetic ordering.…
Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…
Transition metal ditellurides with the CdI2-type structure are materials with intriguing superconducting and electronic properties as demonstrated by PdTe2. Gold substituted PdTe2, AuxPd1-xTe2, adopts the CdI2-type structure for a Pd…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
We present a model for the metal-insulator transition in 2D, observed in the recent years. Our starting point consists of two ingredients only, which are ubiquitous in the experiments: Coulomb interactions and weak disorder spin-orbit…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
The phase diagram of non-hydrated Na(x)CoO(2) has been determined by changing the Na content x using a series of chemical reactions. As x increases from 0.3, the ground state goes from a paramagnetic metal to a charge-ordered insulator (at…
We present the structural, magnetic, thermal and ab-plane electronic transport properties of single crystals of CaCu1.7As2 grown by the self-flux technique that were investigated by powder x-ray diffraction, magnetic susceptibility chi,…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
The insulator-metal transition in single crystal La(5/8-y)Pr(y)Ca(3/8)MnO3 with y=0.35 was studied using synchrotron x-ray diffraction, electric resistivity, magnetic susceptibility, and specific heat measurements. Despite the dramatic drop…
We predict the structures of neutral gas-phase gold clusters ($Au_n$, $n$ = 5$-$13) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio molecular dynamics. The structures of neutral…
In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the…
The temperature and magnetic field dependence of the specific heat cp(T,H) in the superconducting mixed state as well as the upper critical field Hc2(T) have been measured for polycrystalline Y_xLu_{1-x}Ni_2B_2C and Y(Ni_{1-y}Pt_y)_2B_2C…