Ab initio simulations of electronic transport in disordered nanostructures

• Grant number: 09/15129-3
• Support Opportunities: Regular Research Grants
• Duration: January 01, 2010 - December 31, 2011
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alexandre Reily Rocha
• Grantee: Alexandre Reily Rocha
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

The constant miniaturization of electronic devices creates the perspective of new technologies and at the same time raises fundamental questions with respect to basic sciences. At the nanometer scale these devices behave in a fundamentally new way and thus need to be thoroughly investigated experimentally as well as theoretically. The aim of this project is to do exactly that. Using computer simulations we plan to study the electronic structure and transport properties of nanoscale systems. I will use in this project a combination of density functional theory to determine the electronic structure combined with non-equilibrium Green's function theory to calculate the electronic transport properties of disordered systems. Using this powerful combination one can, using (ab initio) methods, determine the electronic transport properties of industrial scale electronic and spintronics devices. Amongst the proposed projects that are presented here I will propose ways of simulating carbon-based devices with a large number of impurities. In realistic systems defects and impurities are randomly distributed. In those cases one must deal with tens of thousands (perhaps hundreds of thousands) of atoms including the effects of disorder in an atomistic way. In particular, in this project we will devise ways of studying carbon nanotubes, grephene and graphene nanoribons by means of first principles calculations taking full account of these defects. Finally I propose a significant advance in techniques for high performance computing (HPC). The use of graphical processing units is set to revolutionize the way we perform scientific computations today allowing one to perform state of the art calculations on supercomputer-like systems in terms of floating point operations at a fraction of the cost. This project aims at developing new tools to take full advantage of these units. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DO PRADO, VANIA MENDES; SEICEIRA, RAFAEL CARDOSO; PITALUGA, JR., ALTIVO; ANDRADE-FILHO, TARCISO; ALVES, WENDEL ANDRADE; ROCHA, ALEXANDRE REILY; FERREIRA, FABIO FURLAN. Elucidating the crystal structure of the antimalarial drug (+/-)-mefloquine hydrochloride: a tetragonal hydrated species. JOURNAL OF APPLIED CRYSTALLOGRAPHY, v. 47, n. 4, p. 1380-1386, AUG 2014. (09/15129-3, 13/02112-0, 08/10537-3)

DO PRADO, VANIA MENDES; SEICEIRA, RAFAEL CARDOSO; PITALUGA, ALTIVO, JR.; ANDRADE-FILHO, TARCISO; ALVES, WENDEL ANDRADE; ROCHA, ALEXANDRE REILY; FERREIRA, FABIO FURLAN. Elucidating the crystal structure of the antimalarial drug (+/-)-mefloquine hydrochloride: a tetragonal hydrated species. JOURNAL OF APPLIED CRYSTALLOGRAPHY, v. 47, p. 7-pg., 2014-08-01. (13/02112-0, 08/10537-3, 09/15129-3)