Related papers: First principle based phase stability in PMN-xPT
The temperature and density dependence of the meson-nucleon vertex form factors is studied in the framework of thermofield dynamics. Results are obtained for two rather different nucleon-nucleon potentials: the usual Bonn potential and the…
In this work, a framework for deriving theoretical equations for mean squared displacement (MSD) and fractional Fokker-Planck (FFP) is developed for any arbitrary rheological model. The obtained general results are then specified for…
Raman spectra of PbZr1-xTixO3 ceramics with titanium concentration varying between 0.40 and 0.60 were measured at 7 K. By observing the concentration-frequency dependence of vibrational modes, we identified the boundaries among…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
We consider concentration dependence of rheological properties of associative telechelic polymer solutions. Experimental results for model telechelic polymer solutions show rather strong concentration dependence of rheological properties.…
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…
A theoretical study on the phase behaviors of a polymer solution confined between two coaxial cylindrical walls is presented. For the case of a neutral inner cylinder, the spinodal point derived through the Gaussian fluctuation theory is…
We investigate the metastability associated with the first order transition from normal to superfluid phases in the phase diagram of two-component polarised Fermi gases.We begin by detailing the dominant decay processes of single…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
In Part I of this contribution, a systematic coarse-grained description of the dynamics of a weakly-bending semiflexible polymer was developed. Here, we discuss analytical solutions of the established deterministic partial…
A comprehensive theory for electronic transport in itinerant ferromagnets is developed. We first show that the Q-field theory used previously to describe a disordered Fermi liquid also has a saddle-point solution that describes a…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
High energy x-ray diffraction measurements on Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystals show that the system does not have a rhombohedral symmetry at room temperature as previously believed. The new phase (X) in the bulk of the…
We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
A Kohn-Sham density functional approach has recently been developed for the fractional quantum Hall effect, which maps the strongly interacting electrons into a system of weakly interacting composite fermions subject to an exchange…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…