A Tight-Binding Investigation of the NaxCoO2 Fermi Surface

We perform an orthogonal basis tight binding fit to an LAPW calculation of paramagnetic Na$_x$CoO$_2$ for several dopings. The optimal position of the apical oxygen at each doping is resolved, revealing a non-trivial dependence of the band structure and Fermi surface on oxygen height. We find that the small e$_{g'}$ hole pockets are preserved throughout all investigated dopings and discuss some possible reasons for the lack of experimental evidence for these Fermi sheets

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

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

Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond

We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha Ti-omega Ti phase transition, which is misplaced by density functional calculations. We find a transition from omega Ti to gamma Ti at 102 GPa, in good agreement with the experimental value of 116 GPa. Our results suggest that current density functional calculations will not reproduce the omega Ti-gamma Ti phase transition, but will instead predict a transition from omega Ti to the bcc beta Ti phase.Comment: 3 encapsulated Postscript figures, submitted to Phyical Review Letter

Comparative analysis of anisotropic material properties of uniaxial nematics formed by flexible dimers and rod-like monomers

We report temperature dependencies of material properties such as dielectric anisotropy, birefringence, splay (K₁₁), twist (K₂₂), and bend (K₃₃) elastic constants of the uniaxial nematic (N) phase formed by flexible dimers of DTC5C9 and compare their behavior to that of a corresponding monomer MCT5. DTC5C9 forms a twist-bend nematic (Ntb) at temperatures below the N phase. Anisotropic properties of MCT5 are typical of the rod-like mesogens. In particular, birefringence increases as the temperature is reduced, following the classic behavior, described by Haller. The elastic constants also follow the standard behavior, with their ratios being practically temperature-independent. In contrast, DTC5C9 shows a dramatic departure from the standard case. Birefringence changes non-monotonously with temperature, decreasing on approaching the N-Ntb phase transition. K₃₃ decreases strongly to 0.4 pN near the N - Ntb transition, although remains finite. The ratios of the elastic constants in DTC5C9 show a strong temperature dependence that can be associated with the bend-induced changes in the orientational distribution function. The measured elastic properties are consistent with the tendency of the dimeric molecules to adopt bent configurations that give rise to the Ntb phase

Pressure Dependence of the Elastic Moduli in Aluminum Rich Al-Li Compounds

I have carried out numerical first principles calculations of the pressure dependence of the elastic moduli for several ordered structures in the Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L1_2 Al_3Li, and an ordered FCC Al_7Li supercell. The calculations were performed using the full potential linear augmented plane wave method (LAPW) to calculate the total energy as a function of strain, after which the data was fit to a polynomial function of the strain to determine the modulus. A procedure for estimating the errors in this process is also given. The predicted equilibrium lattice parameters are slightly smaller than found experimentally, consistent with other LDA calculations. The computed elastic moduli are within approximately 10% of the experimentally measured moduli, provided the calculations are carried out at the experimental lattice constant. The LDA equilibrium shear modulus C11-C12 increases from 59.3 GPa in Al, to 76.0 GPa in Al_7Li, to 106.2 GPa in Al_3Li. The modulus C_44 increases from 38.4 GPa in Al to 46.1 GPa in Al_7Li, then falls to 40.7 GPa in Al_3Li. All of the calculated elastic moduli increase with pressure with the exception of BCC Li, which becomes elastically unstable at about 2 GPa, where C_11-C_12 vanishes.Comment: 17 pages (REVTEX) + 7 postscript figure

Light scattering study of the “pseudo-layer” compression elastic constant in a twist-bend nematic liquid crystal

The nematic twist-bend (TB) phase, exhibited by certain achiral thermotropic liquid crystalline (LC) dimers, features a nanometer-scale, heliconical rotation of the average molecular long axis (director) with equally probable left- and right-handed domains. On meso to macroscopic scales, the TB phase may be considered as a stack of equivalent slabs or “pseudo-layers”, each one helical pitch in thickness. The long wavelength fluctuation modes should then be analogous to those of a smectic-A phase, and in particular the hydrodynamic mode combining “layer” compression and bending ought to be characterized by an effective layer compression elastic constant Beff and average director splay constant Keff1. The magnitude of Keff1 is expected to be similar to the splay constant of an ordinary nematic LC, but due to the absence of a true mass density wave, Beff could differ substantially from the typical value of ∼10⁶ Pa in a conventional smectic-A. Here we report the results of a dynamic light scattering study, which confirms the “pseudo-layer” structure of the TB phase with Beff in the range 10³–10⁴ Pa. We show additionally that the temperature dependence of Beff at the TB to nematic transition is accurately described by a coarse-grained free energy density, which is based on a Landau-deGennes expansion in terms of a heli-polar order parameter that characterizes the TB state and is linearly coupled to bend distortion of the director