Related papers: First-principles studies for structural transition…
Cohesion mechanism of cubic approximant crystals of newly discovered binary quasicrystals, Cd$_6$M (M=Yb and Ca), are studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying…
The low-temperature crystal structure of BaCuSi2O6 has been investigated with high-resolution synchrotron x-ray and neutron powder diffraction techniques and has been found to be on average (ignoring the incommensurate modulation)…
Rietveld profiles, Moessbauer spectra and x-ray absorption fine structure (XAFS) were analyzed through the structural phase transition at Ts = 355 K in HoBaCo4O7. Excess of the oxygen content over O7 was avoided via annealing the samples in…
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the surface shell and creating a vacancy in the center of the…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
In a recent paper [arXiv:0804.3569], Takatoshi Nomura {\it et al.} reported a structural phase transition near 150 K in LaOFeAs and used space group "Cmma" to describe their X-ray diffraction data. However, they did not discuss how their…
The lifting of degenerate electronic states, in which multiple electronic states share the same energy, is a fundamental issue in the physics of crystalline solids. In real materials, this problem has been extensively studied in transition…
We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5$d^1$ transition-metal double perovskite Cs$_2$TaCl$_6$, using a combination of computational and…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
We systematically study the design of simple patchy sphere models that reversibly self-assemble into monodisperse icosahedral clusters. We find that the optimal patch width is a compromise between structural specificity (the patches must be…
The formation of three-dimensional (3D) dust clusters within a complex plasma modeled as a spatially confined Yukawa system is simulated using the box_tree code. Similar to unscreened Coulomb clusters, the occurrence of concentric shells…
Thermoelastic phenomena associated with orientational phase transition in solid C60 are considered. Coupling of the order parameter with elastic strain is analyzed in the Landau theory of phase transitions. Wide range of possible…
Particle shape plays an important role in the phase behavior of colloidal self-assembly. Recent progress in particle synthesis has made particles of polyhedral shapes and dimpled spherical shapes available. Here using computer simulations…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
The pressure-temperature phase diagram of an intermediate-valence compound YbPd was revealed via simultaneous ac-calorimetry and electrical resistivity measurements. Two successive structural phase transition temperatures, $T_1$ = 125 K and…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
The freezing transition in a classical three-dimensional system of parallel hard cubes with rounded edges is studied by computer simulation and fundamental-measure density functional theory. By switching the rounding parameter s from zero…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…