Effects of Nb impurity on orthorhombic PbZrO3 crystals

A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective...

• المؤلف الرئيسي: Rivera Escobar, R. (author)
• مؤلفون آخرون: Stashans, A. (author)
• التنسيق: article
• منشور في: 2008
• الموضوعات: pbzro3; hartree; fock method; nb impurity
• الوصول للمادة أونلاين: http://dspace.utpl.edu.ec/handle/123456789/19276