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 ...

Atomic forces formulation based on the Dirac-Kohn-Sham equation and flexible (APW+lo/LAPW)+LO basis set is presented. The was implemented in code FlapwMBPT allows a user to easily switch between different functions of augmentation type (APW or LAPW) kind local orbitals. Similar work (Phys.Rev.B 91 (2015) 035105), implementation takes into account small discontinuities wave functions, density, p...

Many-body perturbation theory in the GW approximation is currently the most accurate and robust firstprinciples approach to determine the electronic band structure of weakly correlated insulating materials without any empirical input. Recent GW results for ZnO with more careful investigation of the convergence with respect to the number of unoccupied states have led to heated debates regarding ...

Linearized augmented plane wave (LAPW) results are presented for FeO at high pressures using the Generalized Gradient Approximation (GGA) to study the high-spin low-spin transition previously predicted by LAPW with the Local Density Approximation (LDA) and Linear Muffin Tin Orbital (LMTO-ASA) methods within the GGA. We find a first-order transition at a pressure of about 105 GPa for the cubic l...

The structural properties of Co2YGe, a Heusler alloy have been evaluated by first principles density functional theory through total energy calculations at 0 K by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. The calculated results were compared with the previously reported results. Generalized gradient approximation (GGA) was used to study t...

The degree of esophageal heating during left atrial posterior wall (LAPW) ablation is a powerful predictor injury. Esophageal temperature monitoring has not been shown, however, to reduce injury risk related fibrillation (AF) ablation. proximity modeling based on pre-procedure CT scan using ADAS 3D software (ADAS3D Medical, Barcelona, Spain) novel method identifying locations at high for severe...