Electronic structures of luminescence centers in pure and defective scintillation crystals AWO4 (A = Pb, Cd, Zn)
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2020-10-16 22:11
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HIZHNYI, Iu., NEDILKO, S., NIKOLAENKO, T.. Electronic structures of luminescence centers in pure and defective scintillation crystals AWO4 (A = Pb, Cd, Zn). In: Moldavian Journal of the Physical Sciences, 2006, nr. 1(5), pp. 15-19. ISSN 1810-648X.
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Moldavian Journal of the Physical Sciences
Numărul 1(5) / 2006 / ISSN 1810-648X /ISSNe 2537-6365

Electronic structures of luminescence centers in pure and defective scintillation crystals AWO4 (A = Pb, Cd, Zn)


Pag. 15-19

Hizhnyi Iu., Nedilko S., Nikolaenko T.
 
Taras Shevchenko National University of Kyiv
 
 
Disponibil în IBN: 30 noiembrie 2013


Rezumat

The electronic structures of the set of molecular clusters of dielectric oxide crystals AWO4 (A = Pb, Cd, Zn), the sizes of which increase sequentially are ab-initio calculated by the Restricted Hartree-Fock (RHF) method. The results of calculations of molecular orbitals and energy dependences of partial densities of electronic states of different clusters are compared each to other and to experimental data. It is found that calculated electronic structures of the tungstate groups and cations which are surrounded in cluster by certain number of the nearest neighbor atoms of the crystals quite well represent the experimentally obtained value of the forbidden gap of corresponding AWO4 crystal.