Crystal structure of LaTiO_3.41 under pressure

The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found to remain stable up to 18 GPa. A sluggish, but reversible phase transition occurs in the range 18--24 GPa. The structural changes of the low-pressure phase are characterized by a pronounced anisotropy in the axis compressibilities, which are at a ratio of approximately 1:2:3 for the a, b, and c axes. Possible effects of pressure on the electronic properties of LaTiO_3.41 are discussed.Comment: 5 pages, 6 figure

Photoelasticity of sodium silicate glass from first principles

Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (Na$_2$O)$_{0.25}$(SiO$_2$)$_{0.75}$ (NS3). The model (containig 84 atoms) is obtained by quenching from the melt in combined classical and Car-Parrinello molecular dynamics simulations. The calculated photoelastic coefficients are in good agreement with experimental data. In particular, the calculation reproduces quantitatively the decrease of the photoelastic response induced by the insertion of Na, as measured experimentally. The extension to NS3 of a phenomenological model developed in a previous work for pure a-SiO$_2$ indicates that the modulation upon strain of other structural parameters besides the SiOSi angles must be invoked to explain the change in the photoelstic response induced by Na

Basis-independent methods for the two-Higgs-doublet model II. The significance of tan(beta)

In the most general two-Higgs-doublet model (2HDM), there is no distinction between the two complex hypercharge-one SU(2) doublet scalar fields, Phi_a (a=1,2). Thus, any two orthonormal linear combinations of these two fields can serve as a basis for the Lagrangian. All physical observables of the model must therefore be basis-independent. For example, tan(beta)=/ is basis-dependent and thus cannot be a physical parameter of the model. In this paper, we provide a basis-independent treatment of the Higgs sector with particular attention to the neutral Higgs boson mass-eigenstates, which generically are not eigenstates of CP. We then demonstrate that all physical Higgs couplings are indeed independent of tan(beta). In specialized versions of the 2HDM, tan(beta) can be promoted to a physical parameter of the Higgs-fermion interactions. In the most general 2HDM, the Higgs-fermion couplings can be expressed in terms of a number of physical "tan(beta)--like" parameters that are manifestly basis-independent. The minimal supersymmetric extension of the Standard Model provides a simple framework for exhibiting such effects.Comment: 56 pages, 5 tables, with Eq. (65) corrected (erratum to appear in Physical Review D

Maximizing nearest neighbour entanglement in finitely correlated qubit--chains

We consider translationally invariant states of an infinite one dimensional chain of qubits or spin-1/2 particles. We maximize the entanglement shared by nearest neighbours via a variational approach based on finitely correlated states. We find an upper bound of nearest neighbour concurrence equal to C=0.434095 which is 0.09% away from the bound C_W=0.434467 obtained by a completely different procedure. The obtained state maximizing nearest neighbour entanglement seems to approximate the maximally entangled mixed states (MEMS). Further we investigate in detail several other properties of the so obtained optimal state.Comment: 12 pages, 4 figures, 2nd version minor change

Pressure-induced metal-insulator transition in MgV_2O_4

On the basis of experimental thermoelectric power results and ab initio calculations, we propose that a metal-insulator transition takes place at high pressure (approximately 6 GPa) in MgV_2O_4.Comment: 2 pages, 3 figures, accepted in Physica B (Strongly Correlated Electron Systems '07

Structural, elastic and thermal properties of cementite (Fe3_3C) calculated using Modified Embedded Atom Method

Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to develop an Fe-C alloy MEAM potential, using a statistically-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe as well as heat of formation of Fe-C alloys in L$_{12}$ and B$_1$ structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments.Comment: 12 pages, 9 figure

Role of C in MgC_xNi_3 investigated from first principles

The influence of vacancies in the $C$ sub-lattice of $MgCNi_{3}$, on its structural, electronic and magnetic properties are studied by means of the density-functional based Korringa-Kohn-Rostoker Green's function method formulated in the atomic sphere approximation. Disorder is taken into account by means of coherent-potential approximation. Characterizations representing the change in the lattice properties include the variation in the equilibrium lattice constants, bulk modulus and pressure derivative of the bulk modulus, and that of electronic structure include the changes in the, total, partial and $\mathbf{k}$-resolved density of states. The incipient magnetic properties are studied by means of fixed-spin moment method of alloy theory, together in conjunction with the phenomenological Ginzburg-Landau equation for magnetic phase transition. The first-principles calculations reveal that due to the breaking of the $C$-$Ni$ bonds, some of the $Ni$ 3d states, which were lowered in energy due to strong hybridization, are transfered back to higher energies thereby increasing the itinerant character in the material. The Bloch spectral densities evaluated at the high symmetry points however reveal that the charge redistribution is not uniform over the cubic Brillouin zone, as new states are seen to be created at the $\Gamma$ point, while a shift in the states on the energy scale are seen at other high symmetry points

Compositional disorder and its influence on the structural, electronic and magnetic properties of MgC(Ni_{1-x}Co_{x})_{3} alloys using first-principles

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR CPA) method in the atomic sphere approximation (ASA). The self-consistent calculations are used to study the changes as a function of x in the equation of state parameters, total and partial densities of states, magnetic moment and the on-site exchange interaction parameter. To study the magnetic properties as well as its volume dependence, fixed-spin moment calculations in conjunction with the phenomenological Landau theory are employed. The salient features that emerge from these calculations are (i) a concentration independent variation in the lattice parameter and bulk modulus at x~0.75 with an anomaly in the variation of the pressure derivative of bulk modulus, (ii) the fixed-spin moment based corrections to the overestimated magnetic ground state for 0.0\leq x\leq0.3 alloys, making the results consistent with the experiments, and (iii) the possibility of multiple magnetic states at x~0.75, which, however, requires further improvements in the calculations