Related papers: Structure, diffusion and orientational freezing in…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In…
We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure…
Neutron diffraction measurements of a high quality single crystal of CaFe2As2 are reported. A sharp transition was observed between the high temperature tetragonal and low temperature orthorhombic structures at TS = 172.5K (on cooling) and…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
Structural, magnetic, electrical transport, and heat capacity data are reported for single crystals of TlFe1.6Se2. This compound crystallizes in a tetragonal structure similar to the ThCr2Si2 structure, but with vacancies in the Fe layer.…
We study the structural and dynamical characteristics of the sodium atoms inside and outside the ``diffusion channels'' in glassy Na$_2$O-4SiO$_2$ (NS4) using classical molecular dynamics. We show that on average neither energetic arguments…
Transverse pattern formation in an optical cavity containing a cloud of cold two-level atoms is discussed. We show that density modulation becomes the dominant mechanism as the atomic temperature is reduced. Indeed, for low but achievable…
This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO$_{0.5}$)$_{y}$-(TeO$_2$)$_{1-y}$ and ternary $(TiO$_{2}$)$_{x}$-(TlO$_{0.5}$)$_{y}$-(TeO$_2$)_{1-x-y}$ tellurite glasses. The obtained…
At room temperature, the normal oxide spinels NiCr_2O_4 and CuCr_2O_4 are tetragonally distorted and crystallize in the I4_1/amd space group due to cooperative Jahn-Teller ordering driven by the orbital degeneracy of tetrahedral Ni$^{2+}$…
Time-of-flight neutron powder diffraction and specific heat measurements were used to study the nature of thermal expansion in rhenium trioxide, an electrically conducting oxide with cubic symmetry. The temperature evolution of the lattice…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
A new-type structural transition has been found in Li2RuO3 with honeycomb lattice of edge-sharing RuO6-octahedra. With decreasing temperature T, the electrical resistivity exhibits an anomalous increase at T=Tc~540 K, suggesting the (metal…
We present a combined study of thermal expansion and resistance fluctuation spectroscopy measurements exploring the static and dynamic aspects of the charge-glass formation in the quasi-two-dimensional organic conductors…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
A quasi 2-dimensional recursive lattice formed by planar elements have been designed to investigate the surface thermodynamics of Ising spin glass system with the aim to study the metastability of supercooled liquids and the ideal glass…
The structure-thermodynamic stability relationship in vitreous silica is investigated using machine learning and a library of 24,157 inherent structures generated from melt-quenching and replica exchange molecular dynamics simulations. We…
We performed all-atom molecular dynamics simulations for bulk cyclohexane and analysed the short- and medium-range structures in supercooled and glassy states by using the Voronoi tessellation technique. From the analyses of both the…
We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal line 1150~K, which is above the minimum of the melting line.…
We report a temperature-dependent neutron diffraction (ND) study on polycrystalline monoclinic BaIrO$_3$ which is famous for charge density wave (CDW) and weak ferromagnetic phase transitions at T$_C$$\sim$180 K simultaneously. A Rietveld…