Electronic band-edge structure, effective masses, and optical absorption of Si1-xGex using an extended FPLAP/VCA/LDA+U computational method
2006 (English)In: Brazilian journal of physics, ISSN 0103-9733, Vol. 36, no 2A, 447-450 p.Article in journal (Refereed) Published
Electronic band-edge structure and optical properties of Sil-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+U-S/C approach) acting asymmetrically on the atomic-like orbitals in the muffin-tin spheres. The electronic structure of the Sil-xGex is calculated self-consistently, assuming a T-d 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 Sil-xGex. We perform absorption measurements showing the band-gap energy for x less than 0. 25.
Place, publisher, year, edition, pages
Sociedade Brasileira de Fisica , 2006. Vol. 36, no 2A, 447-450 p.
FPLAPW/VCA/LDA plus U; optical properties; Si1-xGex
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-36240ISI: 000238575800058Local ID: 30690OAI: oai:DiVA.org:liu-36240DiVA: diva2:257088