Ab initio all-electron full-potential linearized augmented plane-wave method for one-dimensional systems
type: CreativeWork
description: In recent years we have witnessed an enormous progress in the chemicalsynthesis and the development of technology allowing the fabrication of a rich variety of one-dimensional (1D) structures.They include single walled (SWNT) and multi-walled (MWNT) one-dimensional tubular structures, made of carbon, GaN, BN, TiO, VO and other compounds, thin metallic quantum wires, quasi-1D molecular magnets etc, and show a variety of new intriguing physical phenomena.In order to understand the structure-property relation in these new materials on the basis of the electronic structure, ab-initio calculations basedon the density functional theory play an important role.In this work we have presented an extension of the full-potential linearized augmented plane-wave (FLAPW) method to truly one-dimensional systems. The space is partitioned into three regions, the muffin-tin sphere around the atom, a vacuum region surrounding a cylinder and the interstitial region betweenthe atoms and the vacuum region. In each region optimal basis functions for the wavefunctions, charge density and potential are used. Despite theplane-wave representation in the interstitial region we were able to include a wide class of chiral symmetries, characteristic for one-dimensional systems. The one-dimensional FLAPW method was implemented as extension of the FLAPW code FLEUR and parallelized for supercomputing applications. Due to the efficiently adjusted basis functions and partitioning of space, the 1D code allows to achieve a significant speed-up, for instance, approximately by a factor of 150 for monowires, as compared to the super-cell approach in the bulk code.The accuracy, precision and correctness of the code was validated on a set of 1D structures, already calculated previously with other methods. We focused on the systems of a large current interest in the field of nanophysics. We reported on the calculations of 3d- and 4d- monowires (Ti; Y, Zr, Nb, Mo, Tc,Ru, Rh and Pd). For these monowires we inves…
abstract: In recent years we have witnessed an enormous progress in the chemicalsynthesis and the development of technology allowing the fabrication of a rich variety of one-dimensional (1D) structures.They include single walled (SWNT) and multi-walled (MWNT) one-dimensional tubular structures, made of carbon, GaN, BN, TiO, VO and other compounds, thin metallic quantum wires, quasi-1D molecular magnets etc, and show a variety of new intriguing physical phenomena.In order to understand the structure-property relation in these new materials on the basis of the electronic structure, ab-initio calculations basedon the density functional theory play an important role.In this work we have presented an extension of the full-potential linearized augmented plane-wave (FLAPW) method to truly one-dimensional systems. The space is partitioned into three regions, the muffin-tin sphere around the atom, a vacuum region surrounding a cylinder and the interstitial region betweenthe atoms and the vacuum region. In each region optimal basis functions for the wavefunctions, charge density and potential are used. Despite theplane-wave representation in the interstitial region we were able to include a wide class of chiral symmetries, characteristic for one-dimensional systems. The one-dimensional FLAPW method was implemented as extension of the FLAPW code FLEUR and parallelized for supercomputing applications. Due to the efficiently adjusted basis functions and partitioning of space, the 1D code allows to achieve a significant speed-up, for instance, approximately by a factor of 150 for monowires, as compared to the super-cell approach in the bulk code.The accuracy, precision and correctness of the code was validated on a set of 1D structures, already calculated previously with other methods. We focused on the systems of a large current interest in the field of nanophysics. We reported on the calculations of 3d- and 4d- monowires (Ti; Y, Zr, Nb, Mo, Tc,Ru, Rh and Pd). For these monowires we inves…
author: Mokrousov, Yuriy
language: eng
keywords: info:eu-repo/classification/ddc/530, Physik, density functional theory, one-dimensional nanostructures, magnetism, electronic properties, planewaves
date published: 2006
date modified: 2026-07-30T19:43:19Z
provider: RWTH Aachen University
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Publikationsserver der RWTH Aachen University