Publication No.18



A. Stashans. Quantum-chemical studies of free and potassium-bound hole 
polarons in SrTiO3 cubic lattice - Mater. Chem. Phys., 2001, Vol. 68, 
p. 126-131. 

Abstract:
	Quantum-chemical computations based on the Hartree-Fock theory have been 
carried out for a free and impurity-bound hole polarons in SrTiO3 crystal. Comparing 
hole localization energy versus lattice relaxation energy, the estimation of spontaneous 
hole self-trapping in the cubic lattice of pure SrTiO3 has been made. The one-site hole 
spatial configuration has been found to be the only feasible hole geometry in both pure 
and potassium-doped SrTiO3 crystals after carefully carried out automated geometry 
optimization. The delta(SCF) calculated absorption energy for the potassium-bound hole 
polaron was found to be equal to 0.35 eV.




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