Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites

Details 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

2004-06-03

arxiv.org/abs/cond-mat/0406092v2

Phys. Rev. B 70, 104112 (2004)

Physics

Condensed Matter

Materials Science

19 pages, 3 figures, submitted to PRB

Scientific paper

10.1103/PhysRevB.70.104112

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) and the general gradient approximation (GGA), we found that the WDA significantly improves the equilibrium volume of these materials in cubic symmetry over both the LDA and GGA; Ferroelectric instabilities calculated by the WDA agree with the LDA and GGA very well; At the experimental ferroelectric lattice, optimized atom positions by the WDA are in good agreement with measured data; However the WDA overestimates the strain of tetragonal PbTiO$_3$ at experimental volume; The WDA overestimates the volume of fully relaxed structures, but the GGA results are even worse. Some calculations were also done with other models for $G$. It is found that a $G$ with longer range behavior yields improved relaxed structures. Possible avenues for improving the WDA are discussed.

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