Ab initio modeling of interstitial oxygen in crystalline SiGe alloys

• Published in: Journal of non-crystalline solids Vol. 352; no. 9-20; pp. 1279 - 1281
• Main Authors: Torres, V.J.B., Coutinho, J., Briddon, P.R., Barroso, M.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 15.06.2006; Elsevier
• Subjects: Ab initio; Condensed matter: structure, mechanical and thermal properties; Defects; Density functional theory; Exact sciences and technology; Lattice dynamics; Microstructure; Modeling and simulation; Phonon states and bands, normal modes, and phonon dispersion; Phonons and vibrations in crystal lattices; Physics; Short-range order; Structure; Ab initio; 61.75.Ji; Modeling and simulation; 63.20.Pw; 71.20.Nr; Density functional theory; Short-range order; Microstructure; Structure; Defects; Degrees of freedom; Ge-Si alloys; Pseudopotential; Spectral line shift; Vibrational modes; Interstitial impurities; Modelling; Ab initio calculations

We have investigated the structural and vibrational properties of interstitial oxygen in Si1−xGex alloys by using a pseudopotential density-functional code and 128 atom supercells. First, to test the method, well-established data for interstitial oxygen in Si and Ge were reproduced. Secondly, to mod...