Related papers: First-principles studies for structural transition…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
We study the cluster structure of $^{12}$C and $^{13}$C in the framework of the cluster shell model. Simple relations are derived for ratios of longitudinal form factors as well as transition probabilities. It is shown that the available…
A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation…
A new method is introduced to study three-body clusters. Triangular configurations with ${\cal D}_{3h}$ point-group symmetry are analyzed. The spectrum, transition form factors and $B(E\lambda)$ values of $^{12}$C are investigated. It is…
The local and intermediate structure of stoichiometric LaMnO$_3$ has been studied in the pseudocubic and rhombohedral phases at high temperatures (300 to 1150 K). Neutron powder diffraction data were collected and a combined Rietveld and…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
To understand the formation of the Bergman cluster in the F-type icosahedral quasicrystal, crystallographic relations between the quasicrystal and the intermetallic-compound H and Zn$_{23}$Y$_6$ phases in the Zn-Mg-Y alloy system were…
We review the impact of tetrahedral order on the macroscopic dynamics of bent-core liquid crystals. We discuss tetrahedral order comparing with other types of orientational order, like nematic, polar nematic, polar smectic, and active polar…
The phase diagram of Ca$_{2-x}$Sr$_x$RuO$_4$ has been studied by neutron diffraction on powder and single-crystalline samples. The experiments reveal antiferromagnetic order and structural distortions characterized by tilts and rotations of…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…
The ferrimagnetic spinel $\mathrm{CoV_2O_4}$ has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied…
Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…
We investigate, using high resolution N-body simulations, the density profiles and the morphologies of galaxy clusters in three models of structure formation. We show that these properties are closely related to the occurrence of a…
More than 100 excited states of the Calcium-40 nucleus, with isospin 0, are classified into rotational-vibrational bands of an intrinsic tetrahedral structure. Almost all observed states below 8 MeV can be accommodated, as well as many…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…