期刊
PHYSICAL REVIEW LETTERS
卷 95, 期 15, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.95.156401
关键词
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Irradiating silica produces self-trapped excitons (STEs) that spontaneously create atomic-scale distortions on which they localize themselves. Despite enduring interest in STEs and subsequent defects in this key technological material, the trapping mechanism and geometry remain a mystery. Our ab initio study of STEs in alpha-quartz using a many-electron Green's function approach answers both questions. The STE comprises a broken O-Si bond with the hole localized on the defected oxygen and the electron on the defected silicon atom in a planar sp(2) conformation. The results further explain quantitatively the measured STE spectra.
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