Related papers: Impact of oxygen ordering on titanium lattice para…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
The relatively low Tc of Bi2Sr2CuO6+D allows to study normal-state down to low temperatures and the non-substituted compound is intrinsically strongly overdoped. Hole concentration can be adjusted trough oxygen excess, but few data exist in…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
Short-range lattice superstructures have been studied with high-energy x-ray diffuse scattering in underdoped, optimally doped, and overdoped $\rm (Y,Ca)Ba_2 Cu_3 O_{6+x}$. A new four-unit-cell superstructure was observed in compounds with…
Tungsten trioxide is a versatile material with widespread applications ranging from electrochromic and optoelectronic devices to water splitting and catalysis of chemical reactions. For technological applications, thin films of WO3 are…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of…
Fe$_{1+y}$Te with $y \lesssim 0.05$ exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, $d\rho/dT > 0$. Here, we study samples…
Measurements of the electrical and thermal conductivities, thermopower and paramagnetic susceptibility have been performed on single crystal samples of Bi1/2Sr1/2MnO3 and complemented with the X-ray powder diffraction data. A pronounced…
We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice Ih. Quantitative agreement is found between theory and…
We used resonant elastic x-ray scattering at the Cu $L_3$ and Dy $M_5$ edges to investigate charge order in thin films of underdoped DyBa$_2$Cu$_3$O$_{6+x}$ (DyBCO) epitaxially grown on NdGaO$_3$ (110) substrates. The films show an…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
Charge and orbital ordering behaviors in the half doped bi-layered compound LaSr2Mn2O7 have been studied by resonant and non-resonant X-ray scattering. Three different order parameters, which correspond to the A-type antiferromagnetic, a…
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we…
The lattice distortion parameter (the deviation of the c/a ratio from the ideal value 1.633), orientational order parameter, and crystal-field parameter in hexagonal close-packed (hcp) lattice of p-H2, o-D2 and n-H2 are calculated using the…
It is argued that both transitions observed in 50%-doped manganites, at the N\'{e}el temperature ($T_{\rm N}$) and the so-called charge ordering temperature ($T_{\rm CO}$), are magnetic. $T_{\rm N}$ corresponds to the order-disorder…
We have compared the ground-state energy of several observed or proposed " 2 \sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS), with those of "chain superstructures" (CS) (in which the O atoms of the basal plane…
[abridged] Measurements of relative isotope abundances can provide unique insights into the formation and evolution histories of celestial bodies. The five stable isotopes of titanium are used to study the early history of the solar system…