in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

Abstract Linearized augmented planewaves combined with local-orbitals (LAPW + lo) are arguably the most precise basis set to represent Kohn–Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise ultimate precision achievable for exploring evolution of electronic excitations. In this work, we present an implementation RT-TDDFT in full-potent...

Simulations of 29Si and 23Na MAS NMR spectra indicate the presence of differing proportions of two polytypes and a third phase in three samples of penkvilksite, Na4Ti2Si8O22•5H2O. The most abundant peaks are assigned to the 2O and 1M polytypes, and a third set of peaks are provisionally assigned to a proposed 2M polytype. The quadrupolar interaction parameters for 23Na, Cq and , were calculated...

Your article is protected by copyright and all rights are held exclusively by TMS. This e-offprint is for personal use only and shall not be self-archived in electronic repositories. repository at a funder's request, provided it is not made publicly available until 12 months after publication. We present dielectric-function-related optical properties such as absorption coefficient, refractive i...

The projector augmented-wave ~PAW! method was developed by Blöchl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wa...

We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave FP-LAPW method and arrive at a realistic and minimal tight-binding model, parametrized to provide an accurate description of both valence and conduction bands. It is shown that the cation sp3anion sp3d5 basis along with the next nearest neighbor model for hopping inte...

With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed “NFP” implementation of the full-potential linear muffin-tin orbital (FP-LMTO) method by M. Methfessel and M. van Schilfgaarde, we perform a comparative study of the ferroelectric instability in KNbO3 by FP-LMTO and full-potential linear augmented p...

Submitted for the MAR08 Meeting of The American Physical Society Effective model parameters for the spin-Peierls system TiOCl from first principles YUZHONG ZHANG, ROSER VALENTI, HARALD JESCHKE, Johann Wolfgang Goethe-Universität, Institut für Theoretische Physik — The inorganic spin-Peierls system TiOCl is studied in the frame of Density Functional Theory (DFT) by the projector augmented wave (...

OBJECTIVES Aging increases atrial fibrillation (AF) vulnerability. The left atrium (LA) is important for the generation of AF. However, the effect of aging on the electrophysiological properties of the LA in general, on the specific LA sites, and of possible accentuation of regional differences between the LA sites with aging is not clear. The purpose of this study was to evaluate the effects o...

We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and t...