Electronic structure of KTa 0.5Nb 0.5O 3 in the ferroelectric phase and paraelectric phase

Abstract

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate the electronic structure of ferroelectric and paraelectric KTa 0.5Nb 0.5O 3. We calculated the density of states, band structure and valence charge density. From the density of states analysis, it is shown that the hybridization between B(Ta,Nb) and O p is very important to the ferroelectric stability of KTa 0.5Nb 0.5O 3. The behavior of Ta is similar to Nb but different from its behavior in pure KTaO 3. This is consistent with the analysis of band structure.