Related papers: Post-Cotunnite phase of TeO2

We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…

We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a pressure-driven phase…

The structural phase transformation in the La2/3Ba1/3MnO3 perovskite manganite was studied by ultrasound, neutron diffraction and electron microscopy techniques. Minima of the velocity and maxima of the decrement of the ultrasound point out…

Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg$_2$GeO$_4$ using diamond anvil cell experiments combined with synchrotron x-ray diffraction and computations…

In this work, the ground-state properties of the platinum isotopic chain, 160-238Pt, are studied within the covariant density functional theory. The calculations are carried out for a large number of even-even Pt isotopes by using the…

Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…

We investigated the temperature dependence of the superlattice intensity and thermal diffuse scattering intensity of BaAl2O4, which has a network structure with corner-sharing AlO4 tetrahedra, via synchrotron X-ray diffraction experiments.…

In the present work, a combined theoretical and experimental study on Co$_{2}$PtGa Heusler alloy shows that it exhibits a martensite transition around 1320 K with a small thermal hysteresis (10 K). Dynamical stability of Co$_2$PtGa in the…

The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…

Topological charge distributions in 2 dimensional CP^2 model with theta-term is calculated. In strong coupling regions, topological charge distribution is approximately given by Gaussian form as a function of topological charge and this…

We present an experimental study of density and order fluctuations in the vicinity of the solid-liquid-like transition that occurs in a vibrated quasi-two-dimensional granular system. The two-dimensional projected static and dynamic…

We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…

We use Monte Carlo simulations to map out the phase diagram of the two dimensional Coulomb gas on a square lattice, as a function of density and temperature. We find that the Kosterlitz-Thouless transition remains up to higher charge…

The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…

We report structural and physical properties of the single crystalline ${\mathrm{Ca}}{\mathrm{Mn}}_{2}{\mathrm{P}}_{2}$. The X-ray diffraction(XRD) results show that ${\mathrm{Ca}}{\mathrm{Mn}}_{2}{\mathrm{P}}_{2}$ adopts the trigonal…

Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We…

Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO$_3$ from first principles. We find that the TiO$_6$ octahedral rotations emerge in 2D SrTiO$_3$ with a rotation angle…

We report the temperature dependent x-ray powder diffraction of the FeAs-based superconductors in the range between 300 K and 95 K. In the case of NdOFeAs we have detected the structural phase transition from the tetragonal phase, with…

We studied the crystal and magnetic structure of Ca2RuO4 by different diffraction techniques under high pressure. The observed first order phase transition at moderate pressure (0.5 GPa) between the insulating phase and the metallic high…

We have investigated the influence of Ca ions substitution on the structural and superconducting properties of (Nd1-xCax)(Ba1.6La0.4)Cu3Oz system. Magnetization, X-ray diffraction and neutron diffraction studies have been carried out on a…