Related papers: Impact of oxygen ordering on titanium lattice para…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…
The impact of oxygen deficiency on physical properties of Na2/3CoO2-x has been investigated. From the combined thermogravimetric, magnetic susceptibility and synchrotron X-ray Laue diffraction studies, it is demonstrated that Na2/3CoO2…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Molecule oxygen resembles 3d and 4f metals in exhibiting long-range spin ordering and electron strong correlated behaviors in compounds. The ferromagnetic spin ordering and half-metallicity, however, are quite elusive and have not been well…
Strontium doped lanthanum manganite thin films were deposited by pulsed laser deposition on yttria stabilized zirconia single crystals for a comprehensive electrochemical characterization of the material acting as a cathode. A physically…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
In the present paper we generalised a phenomenological model developed in \cite{gomo:2005} for the description of magnetostructural phase transitions and related peculiarities of elastic properties in solid oxygen under high pressure and/or…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
A wide-range doping was achieved by a high-pressure method for TbFeAsO1-x from "under doped" to "over doped" superconducting compositions throughout the optimized superconductivity (Tc of 44 K). Tc vs. lattice constant shows a dome-shaped…
The debate over the orbital order in layered triangular lattice system NaTiO$_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO$_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the…
Kinetics of the optical and Raman response in YBa_2Cu_3O_{6.4} were studied during room temperature annealing following heat treatment. The superconducting T_c, dc resistivity, and low-energy optical conductivity recover slowly, implying a…
We show that in small and low density systems described by a lattice gas model with fixed number of particles the location of a thermodynamic phase transition can be detected by means of the distribution of the fluctuations related to an…
The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a comprehensive electronic structure investigation of Ti ions,…
The amount of oxygen incorporated into MgB2 thin films upon exposure to atmospheric gasses is found to depend strongly on the material's stoichiometry. Rutherford backscattering spectroscopy was used to monitor changes in oxygen…
Infinite layer nickelates have garnered significant attention due to their potential for high-temperature superconductivity. Despite extensive research, the interplay between oxygen stoichiometry and electronic properties in infinite layer…
Besides magnetic and charge order, regular arrangements of orbital occupation constitute a fundamental order parameter of condensed matter physics. Even though orbital order is difficult to identify directly in experiments, its presence was…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
Here we describe the results of an atomic resolution study of oxygen incorporation into bulk MgB2. We find that ~20-100 nm sized precipitates are formed by ordered substitution of oxygen atoms onto boron lattice sites, while the basic bulk…
ZnGeN2 and other heterovalent ternary semiconductors have important potential applications in optoelectronics, but ordering of the cation sublattice, which can affect the band gap, lattice parameters, and phonons, is not yet well…