Precise Tight-binding Description of the Band Structure of MgB2

We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for the energy bands, the densities of states and the total energies. Our procedure generates transferable Slater-Koster parameters which should be useful for other studies of this important material.Comment: REVTEX, 2 Encapsulated PostScript Figure

Deuteron and proton NMR study of D₂, p-dichlorobenzene and 1,3,5-trichlorobenzene in bimesogenic liquid crystals with two nematic phases

The solutes dideuterium, 1,3,5-trichlorobenzene and p-dichlorobenzene (pdcb) are co-dissolved in a 61/39 wt% mixture of CBC9CB/5CB, a bimesogenic liquid crystal with two nematic phases. NMR spectra are collected for each solute. The local electric field gradient (FZZ) is obtained from the dideuterium spectrum. A double Maier-Saupe potential (MSMS) is used to rationalize the order parameters of pdcb. The liquid-crystal fields G₁ and G₂ are taken to be due to size and shape interactions and interactions between the solute molecular quadrupole and the mean FZZ of the medium. The FZZ’s obtained from D₂ and G₂ (from pdcb) are compared and discussed

Thermal optical non-linearity of nematic mesophase enhanced by gold nanoparticles – an experimental and numerical investigation

In this work the mechanisms leading to the enhancement of optical nonlinearity of nematic liquid crystalline material through localized heating by doping the liquid crystals (LCs) with gold nanoparticles (GNPs) are investigated. We present some experimental and theoretical results on the effect of voltage and nanoparticle concentration on the nonlinear response of GNP-LC suspensions. The optical nonlinearity of these systems is characterized by diffraction measurements and the second order nonlinear refractive index, n 2 , is used to compare systems with different configurations and operating conditions. A theoretical model based on heat diffusion that takes into account the intensity and finite size of the incident beam, the nanoparticle concentration dependent absorbance of GNP doped LC systems and the presence of bounding substrates is developed and validated. We use the model to discuss the possibilities of further enhancing the optical nonlinearity

NMR study of a bimesogenic liquid crystal with two nematic phases

Recent interest in bimesogenic liquid crystals showing two nematic phases has led us to investigate the nematic mean-field interactions in these nematic phases by using rigid solutes as probes. The nematic potential that is modelled by two independent Maier-Saupe terms is successful in fitting the observed dipolar couplings (order parameters) of para-, meta- and ortho-dichlorobenzene solutes in both the nematic phases of 39 wt% of 4-n-pentyl-4′-cyanobiphenyl (5CB) in α,ω-bis(4-4′-cyanobiphenyl)nonane (CB_C9_CB) to better than the 5% level. The derived liquid-crystal potential parameters G₁ and G₂ for each solute in the N and Ntb phases will be discussed. The most interesting observation is that G1 (associated with size and shape interactions) is almost constant in the Ntb phase, whereas G₂ (associated with longer-range electrostatic interactions) has large variation, even changing sign

Dynamical properties of Au from tight-binding molecular-dynamics simulations

We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In addition, we performed molecular-dynamics simulations at various temperatures to obtain the temperature dependence of the lattice constant and of the atomic mean-square-displacement, as well as the phonon density-of-states and phonon-dispersion curves at finite temperature. We further tested the transferability of the model to different atomic environments by simulating liquid gold. Whenever possible we compared these results to experimental values.Comment: 7 pages, 9 encapsulated Postscript figures, submitted to Physical Review

Nematic Twist-Bend Phase with Nanoscale Modulation of Molecular Orientation

Peer reviewedPublisher PD

Added Alkane Allows Thermal Thinning of Supramolecular Columns by Forming Superlattice-An X-ray and Neutron Study.

We report a columnar superlattice formed by blends of dendron-like Li 3,4,5-tris(n-alkoxy)benzoates with n-alkanes. Without the alkane, the wedge-shaped molecules form liquid crystal columns with 3 dendrons in a supramolecular disk. The same structure exists in the blend, but on heating one dendron is expelled from the disks in every third column and is replaced by the alkane. This superlattice of unequal columns is confirmed by complementary X-ray and neutron diffraction studies. Lateral thermal expansion of dendrons normally leads to the expulsion of excess molecules from the column, reducing the column diameter. However, in the already narrow columns of pure Li salt, expulsion of one of only three dendrons in a disk is not viable. The added alkane facilitates the expulsion, as it replaces the missing dendron. Replacing the alkane with a functional compound can potentially lead to active nanoarrays with relatively large periodicity by using only small molecules

Thermal Stabilization of the HCP Phase in Titanium

We have used a tight-binding model that is fit to first-principles electronic-structure calculations for titanium to calculate quasi-harmonic phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega crystal structures. We show that the true zero-temperature ground-state is the omega structure, although this has never been observed experimentally at normal pressure, and that it is the entropy from the thermal population of phonon states which stabilizes the hcp structure at room temperature. We present the first completely theoretical prediction of the temperature- and pressure-dependence of the hcp-omega phase transformation and show that it is in good agreement with experiment. The quasi-harmonic approximation fails to adequately treat the bcc phase because the zero-temperature phonons of this structure are not all stable

Beyond the Rigid-Ion Approximation with Spherically Symmetric Ions

Ab initio calculations show that a spherically symmetric charge relaxation of ions in a crystal, in response to the long-range electrostatic potential, is important for understanding the splitting between longitudinal- and transverse-optic-mode frequencies, and the violation of the Cauchy relations among elastic constants

Immersed nano-sized Al dispersoids in an Al matrix; effects on the structural and mechanical properties by Molecular Dynamics simulations

We used molecular dynamics simulations based on a potential model in analogy to the Tight Binding scheme in the Second Moment Approximation to simulate the effects of aluminum icosahedral grains (dispersoids) on the structure and the mechanical properties of an aluminum matrix. First we validated our model by calculating several thermodynamic properties referring to the bulk Al case and we found good agreement with available experimental and theoretical data. Afterwards, we simulated Al systems containing Al clusters of various sizes. We found that the structure of the Al matrix is affected by the presence of the dispersoids resulting in well ordered domains of different symmetries that were identified using suitable Voronoi analysis. In addition, we found that the increase of the grain size has negative effect on the mechanical properties of the nanocomposite as manifested by the lowering of the calculated bulk moduli. The obtained results are in line with available experimental data.Comment: 15 pages, 8 figures. Submitted to J. Phys: Condens. Matte