Abstract： An electronic structure of ferroelectric PbZr1/2Ti1/2O3 is presented. The full potential linearized augmented plane wave method is used and the exchange correlation effects are treated by the generalized gradient approximation. In order to understand the ferroelectricity of PbZr1/2Ti1/2O3, the density of states, charge density distribution and band structure are calculated. The results show that the atoms Pb and Ti act similarly as in pure PbTiO3. Like other perovskite ABO3 ferroelectrics, there is a hybridization between the Ti d and O p states, which is responsible for the tendency to ferroelectricity.
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
引用本文:
WANG Yuan-Xu;ZHONG Wei-Lie;WANG Chun-Lei;ZHANG Pei-Lin. An Electronic Structure of Ferroelectric PbZr0.5Ti0.5O3[J]. 中国物理快报, 2001, 18(6): 826-828.
WANG Yuan-Xu, ZHONG Wei-Lie, WANG Chun-Lei, ZHANG Pei-Lin. An Electronic Structure of Ferroelectric PbZr0.5Ti0.5O3. Chin. Phys. Lett., 2001, 18(6): 826-828.
2001, Vol. 18 
