Related papers: All "roads" lead to rocksalt structure
We report calculations of the density of maximally random jamming (aka random close packing) of one-component and binary hard disc fluids. The theoretical structure used provides a common framework for description of the hard disc liquid to…
Bulk PbSnSe has a two-phase region or miscibility gap as the crystal changes from a Van der Waals-bonded orthorhombic 2D layered structure in SnSe-rich compositions to the related 3D-bonded rocksalt structure in PbSe-rich compositions with…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
Electrical resistivity experiments show superconductivity at $T_c = 1.1\,$K in a high-quality single crystal of trigonal $\gamma$-PtBi$_2$, with an enhanced critical magnetic field $\mu_0H_{c2}(0) \gtrsim 1.5\,$Tesla and a low critical…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…
The structural relaxations of a dense, binary mixture of charged hard spheres are studied using the Mode Coupling Theory (MCT). Qualitative differences to non--ionic systems are shown to result from the long--range Coulomb interaction and…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of…
Numerous experimental data on the rapid solidification of binary systems exhibit the formation of metastable solid phases with the initial (nominal) chemical composition. This fact is explained by complete solute trapping leading to…
The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…
A crucial missing ingredient in previous theoretical studies of fragmentation is the inclusion of dynamically important levels of magnetic fields. As a minimal model for a candidate presursor to the formation of binary and multiple stars,…
Five compounds were investigated for magnetic character and superconductivity, all with non-magnetic nickel and band structures containing flat bands and steep bands. The syntheses and crystal structures, refined by powder X-ray…
Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the…
Compact stars above a critical stellar mass develop large scalar fields in some scalar-tensor theories. This scenario, called spontaneous scalarization, has been an intense topic of study since it passes weak-field gravity tests naturally…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
We report on the growth of single-crystal potassium birnessite (K0.31MnO2*0.41H2O) and present both the average and local structural characterization of this frustrated magnetic system. Single crystals were obtained employing a flux growth…