In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and...

Semiempirical interatomic potentials have been developed for Al, a-Ti, and g-TiAl within the embedded atom method ~EAM! formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave ~LAPW! method within the density functional theory to obtain the equations of state for a number of crystal stru...

The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has greatly increased its applicability, but it is still generally believed that FP-LAPW calculations require substantial higher computational effort compared to th...

First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12–Ni3Fe compound has the largest negative formation en...

An ab-initio Linear Augmented Plane-Wave (LAPW) calculation of the zonecentered phonon frequencies of SnO has been performed. Eg symmetry has been ascribed to the mode observed at 113 cm in Raman measurements, discarding a previous B1g assignement. The other phonon modes measured by Raman spectroscopy are also well reproduced. A new shell-model has also been developed, that gives good agreement...

The ground-state properties of Fe, Co, and Ni are studied with the linearaugmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant, bulk modulus, and magnetic moment with both the local-spin-density approximation (LSDA) and the generalized gradient approximation (GGA) are in good agreement with those of all-electron calculations, respectively. The ...

We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided together with symmetry considerations and the relation between the optical constants. The momentum matrix element...

Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO3 to understand the effects of surfaces on ferroelectric BaTiO3. The (111) slab is found to be much less stable than the (001) slab. The average surface energies are respectively 3700 erg/cm and 1600 erg/cm. The depolarization field is sufficiently large in the ideal unrelaxated slab to ...