Comparing the weighted density approximation with the LDA and GGA for ground-state properties of ferroelectric perovskites
Comparing the weighted density approximation with the LDA and GGA for ground-state properties of ferroelectric perovskites
First-principles calculations within the weighted density approximation (WDA) were performed for ground state properties of ferroelectric perovskites PbTiO$_3$, BaTiO$_3$, SrTiO$_3$, KNbO$_3$ and KTaO$_3$. We used the plane-wave pseudopotential method, a pair distribution function $G$ based on the uniform electron gas, and shell partitioning. Comparing with the local density approximation (LDA) …