Publication No.29



A. Stashans, H. Pinto. Analysis of radiation-induced 
hole localisation in titanates - Rad. Measurements, 2001, 
Vol. 33, p. 553-555. 

Abstract:
	Hole self-trapping in technologically important BaTiO3 and 
SrTiO3 crystals is studied using a quantum-chemical method developed 
for periodic systems, e.g., crystals. The computations are carried 
out in the self-consistent-field manner using the embedded molecular 
cluster model. The possibility of spontaneous hole self-trapping is 
estimated by employing an analytical procedure based on the energetical 
favourability principle. Our results support the self-trapping of 
radiation-induced hole in BaTiO3 crystals while such an outcome is not 
predicted for SrTiO3 crystals. Computational results are discussed in 
the light of available experimental data on light-induced absorption 
spectra measurements in BaTiO3 crystals.




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