Related papers: Comparative study of ordered and disordered Y1-xSr…
We explore the effects of noncommuting applied fields on the ground-state ordering of the quasi-one-dimensional spin-1/2 XY-like antiferromagnet Cs2CoCl4 using single-crystal neutron diffraction. In zero field interchain couplings cause…
The origin of the $3 \times 1$ reconstruction observed in epitaxial LaCoO$_{3}$ films on SrTiO$_3(001)$ is assessed by using first-principles calculations including a Coulomb repulsion term. We compile a phase diagram as a function of the…
We study one-dimensional coupled logistic maps with delayed linear or nonlinear nearest-neighbor coupling. Taking the nonzero fixed point of the map x* as reference, we coarse-grain the system by identifying values above x* with the spin-up…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
The formation of ordered phases of dimethyl-disulfide on the Au(111) surface has been investigated by means of Low-Energy Electron Diffraction (LEED), X-ray Photoemission Spectroscopy (XPS), and state-of-the-art Density Functional Theory…
We performed resonant and nonresonant x-ray diffraction studies of a Nd0.5Sr0.5MnO3 thin film that exhibits a clear first-order transition. Lattice parameters vary drastically at the metal-insulator transition at 170K (=T_MI), and…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
Structural, magnetic and electric properties of a metal-ordered perovskite YBaMn2O6 have been studied by means of powder X-ray diffraction, DSC, magnetic susceptibility, and electric resistivity. It is found that this material undergoes a…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
Effect of structural disorder is investigated for an $XY$ pyrochlore antiferromagnet with continuous degeneracy of classical ground states. Two types of disorder, vacancies and weakly fluctuating exchange bonds, lift degeneracy selecting…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
The synthesis of SrRuO3 under high-pressure oxygen produces a nonstoichiometric form with randomly distributed vacancies on the Ru-sites, along with a significantly reduced ferromagnetic ordering temperature. In order to gain additional…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
We show that the transition in AMnO3 from the orthorhombic perovskite phase to the hexagonal phase is promoted by inducing disorder on the A-site. The gap between the orthorhombic and the hexagonal phase is widened for disordered, mixed…
The nature of orbital order-disorder transition has been studied in the La(1-x)Nd(x)MnO(3) (x = 0.0-1.0) series which covers the entire range between two end points - LaMnO(3) and NdMnO(3) - as well as in La(0.85)Nd(0.1)Sr(0.05)MnO(3) and…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We report and compare the structural, magnetic, and optical properties of ordered La2NiMnO6 thin films and its disordered LaNi0.5Mn0.5O3 counterpart. An x-ray diffraction study reveals that the B-site Ni/Mn ordering induces additional XRD…
Mixed valent manganites are noted for their unusual magnetic,electronic and structural phase transitions. The La1-xCaxMnO3 phase diagram shows that below transition temperatures in the range 100-260 K, compounds with 0.2 < x < 0.5 are…
Recently, the mixed transition metal oxides of the form Li(Ni1-y-zCoyMnz)O2, have become the center of attention as promising candidates for novel battery material. These materials have also revealed very interesting magnetic properties due…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…