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...

• المؤلف الرئيسي: Stashans, A. (author)
• مؤلفون آخرون: Maldonado, F. (author)
• التنسيق: article
• منشور في: 2008
• الموضوعات: Hartree- Fock method
• الوصول للمادة أونلاين: http://dspace.utpl.edu.ec/handle/123456789/19293