Related papers: Local Structure of Thermoelectric Ca3Co4O9

We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…

We report both experimental and theoretical investigations of the physical properties of Ba$_\mathrm{2}$Mn$_\mathrm{2}$Sb$_\mathrm{2}$O single crystals. This material exhibits a hexagonal structure with lattice constants: a = 4.7029(15)…

We investigate the detailed electronic structure of PrCoO$_3$ and its temperature evolution using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. We observe that in addition to the correlation effect,…

We have used the XAFS (x-ray-absorption fine structure) technique to investigate the local structure about the Cu, Ba, and Tl atoms in orthorhombic Tl-2201 with a superconducting transition temperature T$_c$=60 K. Our results clearly show…

We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…

A new series of cubic double perovskites Ba$_2R_{2/3}$TeO$_6$ ($R$ = Y, La, Pr, Nd, Sm-Lu) was synthesized via solid state reaction. The $R^{3+}$ and Te$^{6+}$ ions are ordered on alternating octahedral sites, with the rare earth sites 2/3…

Motivated by recently reported experimental phase diagrams, we study the effects of CoO6 distortion on the electronic structure in NaxCoO2.yH2O. We construct the multiband tight-binding model by employing the LDA result. Analyzing this…

First-principle based molecular-dynamics simulations have been performed for binary Cu$_x$Ti$_{1-x}$ (x = 0.31, 0.50, and 0.76) alloys to investigate the relationship between local structure and dynamical properties in the liquid and…

The dielectric behavior of the single crystals of the spin-chain system Ca3Co2O6, undergoing geometrically frustrated antiferromagnetic ordering below 25 K, has been investigated as a function of temperature and magnetic field (H) and…

Density functional calculations are used to calculate the structural and electronic properties of BaReH$_9$ and to analyze the bonding in this compound. The high coordination in BaReH$_9$ is due to bonding between Re 5$d$ states and states…

The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…

Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…

We have synthesized Sr$_6$Co$_5$O$_{15}$, a quasi-one-dimensional oxide, measured its magnetic properties and calculated its electronic structure by ab initio techniques. We have found strong evidence for its electronic and magnetic…

The effect of local structure on the magnetic and transport properties of the layered perovskites has been investigated. The samples PrBaCo$_{2}$O$_{5+\delta}$, ($\delta$ = 0.80 and 0.67) though crystallize in the same 112 type tetragonal…

Pronounced anisotropy of magnetic properties and complex magnetic order of a new oxi-halide compound Co7(TeO3)4Br6 has been investigated by powder and single crystal neutron diffraction, magnetization and ac susceptibility techniques.…

A quantitative understanding of the microscopic constraints which underlie a well relaxed glassy structure is the key to developing a microscopic theory of structural evolution and plasticity for the amorphous solid. Here we demonstrate the…

Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…

Oxide heterostructures exhibit a vast variety of unique physical properties. Examples are unconventional superconductivity in layered nickelates and topological polar order in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices. Although it is…

We systematically study Raman spectroscopy of cleaved Na$_x$CoO$_2$ single crystals with 0.37 $\leq$ x $\leq$ 0.80. The Raman shift of A$_{1g}$ mode is found to be linearly dependent on Na content, while the Raman shift of E$_{1g}$ mode has…

The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…