Quantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials

tructural and electronic properties of lead-zirconate-titanate (PZT) materials doped with a lanthanum (La) impurity are studied using a quantum-chemical approach based on the Hartree-Fock theory. Performed geometry optimization in the defective crystals shows that the atomic movements are predominan...

• Hlavní autor: Stashans, A. (author)
• Další autoři: Maldonado, F. (author)
• Médium: article
• Vydáno: 2008
• Témata: Hartree- Fock method
• On-line přístup: http://dspace.utpl.edu.ec/handle/123456789/19293