%0 Journal Article
%@holdercode {isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S}
%@nexthigherunit 8JMKD3MGPCW/3ESR3H2
%@archivingpolicy denypublisher denyfinaldraft12
%@usergroup administrator
%@usergroup simone
%3 Electronic band edge.pdf
%2 sid.inpe.br/mtc-m17@80/2006/12.06.13.14.23
%4 sid.inpe.br/mtc-m17@80/2006/12.06.13.14
%X Electronic band-edge structure and optical properties of Si1-xGex are investigated theoretically emloying a full-potential linearized augmented plane wave (FPLAPW) method. The exchange-correlation potential in the local density approximation (LDA) is corrected by an on-site Coulomb potential (i.e., within the LDA+USIC approach) acting asymmetrically on the atomic-like orbitals in the muffin-tin spheres. The electronic structure of the Si1-xGex is calculated self-consistently, assuming a Td symmetrized Hamiltonian and a linear behavior of the valence-band eigenfunctions for Si, SiGe, and Ge with respect to Ge composition x, assuming randomly alloyed crystal structure. i.e., a "virtual-crystal like" approximation (VCA). We show that this approach yields accurate band-gap energies, effective masses, dielectric function, and optical properties of Si1-xGex. We perform absorption measurements showing the band-gap energy for x < 0.25.
%8 jun.
%N 2
%T Electronic band-edge structure, effective masses, and optical absorption of Si1-xGex using an extended FPLAPW/VCA/LDA+U computational method
%@secondarytype PRE PN
%K FPLAPW/VCA/LDA+U, Optical properties, Si1-xGex.
%@group
%@group
%@group LAS-INPE-MCT-BR
%@secondarykey INPE-14415-PRE/9499
%@copyholder SID/SCD
%@issn 0103-9733
%@affiliation IApplied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology
%@affiliation Department of Physics, Chalmers University of Technology
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Instituto de Física, Universidade Federal da Bahia
%B Brazilian Journal of Physics
%P 447-450
%D 2006
%V 36
%A Persson, Clas,
%A Willander, Magnus,
%A Andrada e Silva, Erasmo Assumpção de,
%A Silva, Antônio Ferreira da,
%@dissemination WEBSCI; PORTALCAPES; SCIELO.
%@area FISMAT