Related papers: Polarization and Structure of Small Clusters

Transmission electron microscopy studies of [110] and [111] oriented FeCr_2S_4 single crystals at different temperatures reveal a structural transition at low temperatures indicating a cubic-to-triclinic symmetry reduction within…

We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…

Chemical short range order and topology of Ge$_{x}$Ga$_{x}$Te$_{100-2x}$ glasses was investigated by neutron- and x-ray diffraction as well as Ge and Ga K-edge extended x-ray absorption fine structure (EXAFS) measurements. Large scale…

Among the thirty-two crystallographic point groups, 432 is the only one that lacks an inversion center but does not exhibit piezoelectricity. A gyroidal structure belongs to point group 432 and shows characteristic physical properties…

The general structure of the cross section of $\gamma N$ scattering with polarized photon and/or nucleon in initial and/or final state is systematically described and exposed through invariant amplitudes. A low-energy expansion of the cross…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…

The surface composition of charged Lennard-Jones clusters A$_N^{n+}$, composed of N particles (55 \leq N \leq 1169) among which n are positively charged with charge q, thus having a net total charge Q = nq, is investigated by Monte Carlo…

We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…

The 4H\textsubscript{b} polytype of TaS$_2$ is a natural heterostructure of H and T-type layers. Intriguing recent evidence points towards a possibly chiral superconducting ground state, unlike the superconductivity found in other polytypes…

It is shown that the long-standing puzzle of incommensurate crystal structure of AuTe$_2$ can be solved, if this material is considered as a negative charge-transfer system. Using modern computational methods, we demonstrate that charge…

We study $\alpha$-cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective inter-nucleon force including finite-range…

We have performed powder neutron diffraction on $^7$Li-enriched sample of LiMn$_2$O$_4$ at 300 K. The crystal structure determined by Rietveld analysis is a cubic spinel with space group of $Fd\bar{3}m$ in which all Mn atoms are…

We report on the first local atomic structure study via the pair density function (PDF) analysis of neutron diffraction data and show a direct correlation of local coordinates to TC in the newly discovered superconducting FeSe1-xTex. The…

Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…

We consider crystal formation of particles with dipole-dipole interactions that are confined to move in a one-dimensional helical geometry with their dipole moments oriented along the symmetry axis of the confining helix. The stable…

Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…

Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure…

The proper design principles are essential for the efficient development of superionic conductors. However, the existing design principles are mainly proposed from the perspective of crystal structures. In this work, the face-centered cubic…

We report the structural and magnetic properties of a new class of cobaltates with the chemical formula (BaSr)4-xLa2xCo4O15 (x = 0, 0.5 and 1). These compounds crystallize in a hexagonal structure in which cobalt ions are distributed among…