相关论文: Local Structure and Macroscopic Properties in PMN-…
The electronic structure of ZnPc, from sub-monolayers to thick films, on bare and iodated Pt(111) is studied by means of X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and scanning tunneling microscopy (STM).…
Zinc-iridium oxide (Zn-Ir-O) thin films have been demonstrated as a p-type conducting material. However, the stability of p-type conductivity with respect to chemical composition or temperature is still unclear. In this study we discuss the…
Piezoelectric and ferroelectric ceramics with a high Curie temperature (Tc) have attracted a growing attention owning to their applications under severe environments. In this work, phase structure, dielectric, ferroelectric and…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
X-ray diffraction pattern and Raman spectrum authenticate the monoclinic P21/n structure of polycrystalline Pr$_2$ZnMnO$_6$ (PZM) synthesized by the solid-state reaction technique. The X-ray photoemission spectrum suggests the existence of…
The perovskite-like ferroelectric system PbZr(1-x)Ti(x)O3 (PZT) has a nearly vertical morphotropic phase boundary (MPB) around x=0.45-0.50. Recent synchrotron x-ray powder diffraction measurements by Noheda et al. [Appl. Phys. Lett. 74,…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
By employing an analytically solvable model including the Duschinsky rotation effect, we investigated the applicability of the commonly used Born-Oppenheimer (BO) approximation for separating the proton and proton donor-acceptor motions in…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Samples of PbS$_x$Se$_y$Te$_{1-x-y}$, Pb$_{1-x}$Sn$_x$Te$_{1-y}$Se$_y$, and Pb$_{1-x}$Sn$_x$Te$_{1-y}$S$_y$ quaternary solid solutions were investigated in the 4--200~K temperature range using electrical and X-ray methods. The regions where…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
Effective Poisson-Nernst-Planck (PNP) equations are derived for macroscopic ion transport in charged porous media under periodic fluid flow by an asymptotic multi-scale expansion with drift. The microscopic setting is a two-component…
In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…
In this work, we calculate the defect properties of low-symmetry Pb interstitials in PbTe using first-principles density-functional theory calculations. We break the symmetry imposed on on-centered interstitial defects and show that the…
Implantation and diffusion of Zn dopant into bulk InP:S were performed. Zn concentration profiles were investigated by secondary ion mass spectrometry and capacitance-voltage method. We find that thermodynamic conditions of annealing…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations,…
We describe the existence of local distortion discovered in the synchrotron x-ray single-crystal structure analysis of layered ditelluride 1T-MTe2 (M = V, Nb, Ta). In 1T-TaTe2, the double zigzag chain structure of Ta is deformed at about…
Temperature dependent structural changes in a nearly pure monoclinic phase composition (x=0.525) of Pb(Zr_xTi_1-x)O_3 (PZT) have been investigated using Rietveld analysis of high-resolution synchrotron powder x-ray diffraction data and…
Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy…
We demonstrate that the solution combustion reaction (SCR) route is suitable for the synthesis of phase pure (x)BaFe0.5Nb0.5O3-(1-x)KNbO3 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) (BFN-KN) solid solutions due to atomic level of mixing of precursors…