Calculation of the Infrared Absorption for MX Compounds

(整期优先)网络出版时间:2003-02-12
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Inthetheorycalculationoflatticevibration,oneacousticandthreeopticalbrancheswerefoundtocomposethephononvibratingspectrum.Someisolatedmodeswithfrequencieslyingoutsidethecontinuumbrancheswillariseunderthedefectstates.TheselocalmodelresultsinthesharppeaksintheinfraredabsorptionandRamanspectra.Fromcalculationoftheinfraredabsorption,thelocalmodewiththeinfraredactivityisobtainedintheinfraredabsorptionspectrumofMXcompounds.