Related papers: Stabilization Mechanism of ZnO nanoparticles by Fe…
In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation we study the magnetization density and the magnetic interaction between Fe atoms. We…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
Thermodynamic theory is developed for the ferroelectric phase transition of an ultrathin film in equilibrium with a chemical environment that supplies ionic species to compensate its surface. Equations of state and free energy expressions…
We report spin polarized density functional calculations of ferromagnetic properties of a series of ZnO clusters and solid containing one or two substitutional carbon impurities. We analyze the eigen value spectra, spin densities and…
The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely,…
We realize Mn $\delta$-doping into Si and Si/Ge interfaces using Mn atomic chains on Si(001). Highly sensitive X-ray absorption fine structure techniques reveal that encapsulation at room temperature prevents the formation of silicides /…
We report a novel effect that the visible photoluminescence (in the blue-green band) from ZnO anoparticles can be controlled by changing the ionic or polar nature of the medium in which the nanoparticles are dispersed. We find that the…
We report on the structural and magnetic characterization of Co0.1Zn0.9O and Mn0.1Zn0.9O nanopowders obtained by a soft chemistry route. We show that those samples fired at low temperatures display a ferromagnetic interaction that can not…
Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende and wurtzite AlN, GaN and InN…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
In this work, we study the emergence of polarization doping in AlxGa1-xN layers with graded composition from a theoretical viewpoint. We demonstrate that the charge conservation law applies for fixed and mobile charges separately, leading…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
Zn1-xRxO (R = Li, Mg, Cr, Mn, Fe and Cd) were obtained by using co-precipitation synthesis technique with constant weight percent of 3% from R ions. The phase composition, crystal structure, morphology, Density Functional Theory (DFT), and,…
We show that the HF acid etch commonly used to prepare SrTiO3(001) for heteroepitaxial growth of complex oxides results in a non-negligible level of F doping within the terminal surface layer of TiO2. Using a combination of x-ray…
The structural stabilities of the monoclinic and tetragonal phases of Si-doped HfO$_{2}$ at finite temperatures were analyzed using a computational scheme to assess the effects of impurity doping. The finite temperature effects considered…
The study particularly focuses on the effect of the Cr co-doping on the structural, optical and magnetic properties of Zn0.99Fe0.01O. Zn0.99-xFe0.01CrxO (x =0, 0.01, 0.03 and 0.05) nanoparticles. Powder x-ray diffraction (XRD) analysis…
Strain effects on the stabilization of Al ad-atom on graphene oxide(GO)nanosheet as well as its implications for NH3 storage have been investigated using first-principles calculations.The binding energy of Al ad-atom on GO is found to be a…
We report the structural and magnetic properties of ZnO single crystals implanted at 623 K with up to 10 at. % of Ni. As revealed by X-ray diffraction, crystalline fcc-Ni nanoparticles were formed inside ZnO. The magnetic behavior…
The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons:…
Ordinary ice has a proton-disordered phase which is kinetically metastable, unable to reach, spontaneously, the ferroelectric (FE) ground state at low temperature where a residual Pauling entropy persists. Upon light doping with KOH at low…