Related papers: First-principles studies for structural transition…
A diffraction experiment using a high energy x-ray was carried out on YbInCu4. Below the Yb valence transition temperature, the splitting of Bragg peaks was detected in higher-order reflections. No superlattice reflections accompanying the…
Small three-dimensional strongly coupled clusters of charged particles in a spherical confinement potential arrange themselves in nested concentric shells. If the particles are immersed into a background plasma the interaction is screened.…
Ebert et al. [Phys. Rev. Lett. 77, 3827 (1996)] have fractured icosahedral Al-Mn-Pd single crystals in ultrahigh vacuum and have investigated the cleavage planes in-situ by scanning tunneling microscopy (STM). Globular patterns in the…
Minimal energy shapes of closed, elastic shells with twelve pentagonal disclinations introduced in otherwise hexagonally coordinated crystalline lattice are studied. The geometry and the total energy of shells are studied as a function of…
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern…
All hard, convex shapes are conjectured by Ulam to pack more densely than spheres, which have a maximum packing fraction of {\phi} = {\pi}/\sqrt18 ~ 0.7405. For many shapes, simple lattice packings easily surpass this packing fraction. For…
We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…
Few examples of magnetic systems displaying a transition to pure dipolar magnetic order are known to date, and single-molecule magnets can provide an interesting example. The molecular cluster spins and thus their dipolar interaction energy…
We perform molecular dynamics simulation of water using the TIP5P model to quantify structural order in both the first shell (defined by four nearest neighbors)and second shell (defined by twelve next-nearest neighbors) of a central water…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…
We study the structural changes occurring in the isotropic phase of the C$_{12}$=EO$_6$/H$_2$O lyotropic mixture (up to 35% surfactant weight concentration) upon increasing the concentration and temperature, from small individual micelles…
We report a structural phase transition found at Ts = 200 K in a pyrochlore oxide Cd2Re2O7 which shows superconductivity at Tc = 1.0 K. X-ray diffractionexperiments indicate that the phase transition is of the second order, from a…
This paper presents a new highly stable periodic approximant to the Al-based F-type icosahedral quasicrystals, i-Al-Pd-TM (TM=transition metals). The structure of this intermetallic Al-Pd-Cr-Fe compound is determined ab initio using…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-.…
We describe a new family of icosahedral structures for lead clusters. In general, structures in this family contain a Mackay icosahedral core with a reconstructed two-shell outer-layer. This family includes the anti-Mackay icosahedra, which…
New metal-ordered manganites RBaMn_{2}O_{6} have been synthesized and investigated in the structures and electromagnetic properties. RBaMn_{2}O_{6} can be classified into three groups from the structural and electromagnetic properties. The…
Exploring structural order in disordered systems including liquids and glasses is an intriguing but challenging issue in condensed matter physics. Here we construct a new parameter based on the angular distribution function of particles and…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…