Ab-initio investigations of LuLiF4 compound under pressure

We have performed ab-initio calculations for the structural and mechanical properties of sheelite compound LuLiF4 under pressure. A good agreement with experimental results has been obtained

Ab initio simulation of effects of structural singularities in aerogel absorption potential

In the present work simulation of Van der Waals potential between helium atom and part of silica aerogel strand by means of ab initio methods was performed. Cell with alpha quartz structure was used as building block of aerogel strand, because it is the most stable structure at low temperature, and only the surface layer of aerogel has been considered. For modeling absorption potential field in plane, summation of potential from individual building blocks has been provided. Two dimensional Van der Waals energy field was calculated for different geometries of aerogel strands. A rather deep potential well has been found in the corner formed due to aerogel strand crossing

Ab initio investigation of phonon spectra in GdLiF4 compound under hydrostatic pressure

Employing density functional theory (DFT) within the generalized gradient approximation, the GdLiF4 structure has been studied for a pressure range from 0 to 12 GPa. The influence of pressure on the lattice vibrational spectrum of the scheelite phase (I41/a, Z = 4) has been evaluated by means the "direct" approach, i.e., using force constants calculated from atomic displacements. As a result the Raman and infrared modes have been identified and their dependencies on pressure have been investigated and compared with available experimental data. It has been found that instability of the crystal structure appears at pressures above 6 GPa. © 2014 Pleiades Publishing, Ltd

Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect

© 2014, Springer-Verlag Berlin Heidelberg. Density functional theory (DFT) calculations have been used to investigate the structural properties, dipole moments, polarizabilities, Gibbs energies, hardness, electronegativity, HOMO/LUMO energies, and chemical potentials of trans and cis configurations of eight para-substituted azobenzene derivatives. All properties have been obtained using the B3LYP functional and 6-31++G(d,p) basis set. The planar structures have been obtained for all optimized trans configurations. The energy difference between trans and cis configurations for considered derivatives was found to be between 64.2–73.1 kJ/mole. It has been obtained that the p-aminodiazo-benzene (ADAB) has the difference in the dipole moments between trans and cis forms higher than for trans and cis azobenzene

Ab-initio investigation of GdLiF4 structure under pressure

This work is devoted to the ab-initio studies of rare-earth double fluoride GdLiF4 under external hydrostatic pressure. Structural and mechanical properties were considered by means of Vienna Ab-initio Simulation Program (VASP). A good agreement of lattice parameters and bulk modulus with experimental data has been obtained. The seven independent elastic constants of I41/a GdLiF4 structure were calculated from stress-strain method. The provideab-initio studies has revealed the instability of GdLiF 4 crystal structure above 10 GPa in accordance with available experimental findings

Pressure-induced ferroelastic phase transition in LuLiF<inf>4</inf> compound

© 2015 Taylor & Francis. The behavior of LuLiF4 sheelite (I41/a, Z = 4) under hydrostatic pressure was investigated by means of first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF4 to the fergusonite structure (C12/c1, Z = 4) has been found at 10.5 GPa. It has been determined that this is the second-order phase transition

Ab initio simulation of helium inside carbon nanotubes

In present work we consider the complex behaviour of quantum liquids like liquid He-4 inside carbon nanotubes. Interactions between helium atoms and carbon atoms of the short-length atomistic model and model with periodical boundary conditions of carbon nanotube were studied via ab initio quantum simulations. Effects of geometrical confinement of the tube on the He behaviour inside CNT (13,0) have been explored. Nanotubes with typical average diameter of 10 angstroms are under consideration

Ab-initio investigation of spin states of sodium cobaltate Na 2/3CoO2

Resent experiments in the lamellar system NaxCoO2 detected a transition of Co planes into a puzzling metallic state at x ≥ 2/3, which co-exists with a robust arrangement of the 3d cobalt electrons: The triangular Co lattices are disproportionated in the spinless Co3+ sites (Co1), and Co3.44+ sites (Co2) with enhanced magnetism forming conducting sublattices. This textures concur with a tightening of the ferromagnetic (FM) interaction in planes, and emerge when the sodium ions become arranged in layers in between the CoO2 slabs. In the present research we have investigated ab-initio the appearance of such state in Na2/3CoO2. Towards this end in view we studied an interplay between the electronic coupling to the superstructure of the Na+ ions and local correlations of the itinerant d electrons treated within the GGA+U approximation. Employing the exact crystallographic supercell, the electronic organization has been analyzed upon increasing the energy U of the Coulomb repulsion within the 3d shells at T = 0. The metallic ground state, being a spin density wave with the inplane FM and antiferromagnetic interplane correlations, has been obtained and established to posses two regimes. When U > 2 eV, a crossover develops from a uniform state of the d-lattice to the regular phase with the spin/charge disproportionation between the sites. In particular at the representative value U = 5 eV, the Co13+ sites with suppressed magnetism appears, while the spin-active Co4+ holes are accumulated by the Co2 sites. A related formation of an isolated, narrow conduction band at the Fermi level implies a considerable enhancement of the electron correlations in the crystal field imposed by the Na+ patterns

Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra

© 2014 by Pleiades Publishing, Ltd. In this work we assessed the performance of the density functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained for [4-[( E)-phenylazo]phenyl]ethanol (ABOH) in the wave number range 900-1800 cm-1. The assignment of the ten most active vibrational modes is achieved using the hybrid B3LYP method with the 6-311++G(2d,2p) basis set. Two molecules of reference [N-ethyl-4-[( E)-(4-nitrophenyl)azo]anilino]ethanol (Disperse Red 1, DR1) and 4-[( E)-(4-nitrophenyl) azo]aniline (Disperse Orange 3, DO3) are also investigated in order to consider this method in the calculation of the Raman intensities. The experimental Raman spectrum of DR1 is compared with those of the three stable configurations obtained at the B3LYP/6-311++G(2 d,2p) level