An ab initio study of self-trapped excitons in α-quartz
作者： Renée M. Van Ginhoven , Hannes Jónsson , Kirk A. Peterson , Michel Dupuis , L. René Corrales
DOI: 10.1063/1.1559139
关键词: Singlet state 、 Chemistry 、 Wave function 、 Electronic correlation 、 Density functional theory 、 Electronic structure 、 Atomic physics 、 Triplet state 、 Ab initio quantum chemistry methods 、 Ab initio
摘要: The structure and properties of self-trapped excitons (STE), were investigated using density functional theory (DFT) wave function-based [UHF, UMP2, CAS-SCF, CCSD(T)] electronic methods. DFT results compared to those obtained the different methods that treat electron correlation exchange with varying degrees accuracy. calculations carried out on cluster configurations extracted from supercell STE in α-quartz. Two luminescent STEs found, as well a nonradiative state at crossing singlet triplet surfaces. One is same previously found by Fisher, Hayes, Stoneham [J. Phys.: Condens. Matter 2, 6707 (1990)]. It was furthermore determined PW91 underestimates energy state, this error greater delocalization excess spin state.
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