相关论文: Electronic structure of the $\rm Ca_3Co_4O_9$ comp…
We report the thermoelectric (TE) properties of Na$_{0.74}$Co$_{0.95}$Nb$_{0.05}$O$_{2}$ in the temperature range $300-1200$ K, as a potential candidate for p-type thermoelectric material. The experimental values of Seebeck coefficient (S)…
The structure factor for electric field correlations in the two dimensional Coulomb fluid is simulated and compared to theories of the dielectric function. Singular changes in the structure factor occur at the BKT insulator to conductor…
The role of electronic Coulomb correlations in iron-based superconductors is an important open question. We provide theoretical evidence for strong correlation effects in the FeSe compound, based on dynamical mean field calculations. A…
This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our…
The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…
We obtain the electronic states and structures of two-dimensional cobalt oxides, Na$_{x}$CoO$_{2}$ (x=0, 0.35, 0.5 and 0.75) by utilizing the full-potential linear muffin-tin orbitals (FP-LMTO) methods, from which some essential electronic…
Over the last years, superconductivity has been discovered in several families of iron-based compounds. Despite intense research, even basic electronic properties of these materials, such as Fermi surfaces, effective electron masses, or…
We investigate the electronic structure of cobalt atoms on a copper surface and in a copper host by combining density functional calculations with a numerically exact continuous-time quantum Monte Carlo treatment of the five-orbital…
We derive a general formalism for evaluating the high-frequency limit of the thermoelectric power of strongly correlated materials, which can be straightforwardly implemented in available first principles LDA+DMFT programs. We explore this…
We have investigated the electronic structure of A-site ordered CaCu$_3$Ti$_4$O$_{12}$ as a function of temperature by using angle-integrated and -resolved photoemission spectroscopies. Intrinsic changes of the electronic structure have…
We investigate the electronic states of the CoO_2 plane in the layered cobalt oxides Na_{0.5}CoO_{2} using the realistic 11 band d-p model on a two-dimensional triangular lattice. Effects of the Coulomb interaction on a Co site: the intra-…
Co$_{1/3}$NbS$_2$ is the magnetic intercalate of 2H-NbS$_2$ where electronic itinerant and magnetic properties strongly influence each other throughout the phase diagram. Here we report the first angle-resolved photoelectron spectroscopy…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
Spin caloritronics studies the interplay between charge-, heat- and spin-currents, which are initiated by temperature gradients in magnetic nanostructures. A plethora of new phenomena has been discovered that promises, e.g., to make wasted…
Thermoelectric properties of the system La$_2$NiO$_{4+\delta}$ have been studied ab initio. Large Seebeck coefficient values are predicted for the parent compound, and to some extent remain in the hole-doped metallic phase, accompanied of…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
In the present work, we have reported the temperature dependent thermopower ($\alpha$) behavior of La$_{0.75}$Ba$_{0.25}$CoO$_{3}$ compound in the temperature range 300-600 K. Using the Heikes formula, the estimated value of $\alpha$…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
The electronic structures of Sr_{14-x}Ca_{x}Cu24O41 are calculated within the local density approximation. Around the Fermi energy there exist quasi-one-dimensional bands originated from the ladder and chain layers. The nearest-neighbor…