Title Computed electronic and optical properties of $SnO_{2}$ under compressive stress Author Miglio, A. Saniz, R. Waroquiers, D. Stankovski, M. Giantomassi, M. Hautier, G. Rignanese, G. -M. Gonze, X. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2014 Amsterdam , 2014 Subject Physics Source (journal) Optical materials. - Amsterdam Volume/pages 38(2014) , p. 161-166 ISSN 0925-3467 ISI 000346228800028 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO2. We use standard density functional theory (OFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO2 direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress coefficients and compute the absorption spectrum by solving the Bethe-Salpeter equation. (C) 2014 Elsevier B.V. All rights reserved. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000346228800028&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000346228800028&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 https://repository.uantwerpen.be/docman/iruaauth/a39dd6/b9f122747.pdf Handle