Calculation of the Band Gap Energy and Study of Cross Luminescence in Alkaline-Earth Dihalide Crystals

概要

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The band gap energy as well as the jcossibility of' cross ltrtninesceu'nce jcrocesses in alkaline-eartladihalide crystarls have 1.ceen calcularted trsirng tlae ab initio Pertttrbed-fort (PI) unodel, The gulpis calculated in several ways: as a difl'erezuce betxveen one-electroza etuergy eigenxz;tltres and 218a difl'erence betxveen total eraergies of ?tppr'ojcr'iate electronic states of' tlae crystatl, both at theHF le'xrel and 'xvith inclvxsion of COLIIOIIII) corr'elation effects. In or'der to sttrdy' the jcossibility of'octrrrence of cross ltmrnitaescezace in these taaatteri?tIs, the energy difference betwveeut the valenceband ?tnd the otrterrnost core band for S0l'110rejcresentative crystals has been calctrlated. Bothcalctrlated band gap energies atnd cross Itruaaiuaescence predictions cotnpare very well xvitla tlaeavailalcle experiztaental and tlaeoretical restrlts.
社団法人日本物理学会の論文
1999-08-15