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Abstract: First principle calculations were performed to study the ground stateelectronic properties of Barium titanate within the density functional theoryDFT. In our DFT computations, we used Vosko-Wilk-Nusair correlation energyfunctional and generalized gradient approximation GGA exchange andcorrelation energy functional as suggested by Perdew and Wang PWGGA. The bandstructure, total density of states DOS and partial DOS have beensystematically conducted to investigate the electronic configuration of thisprototype ferroelectric perovskits compound. The band gap was 1.92 eV withinour approach, and the quasi-flat band at -17 eV and -10 eV were attributed tothe O 2s and Ba 5p states respectively, which was in good agreement with thecorresponding total DOS and partial DOS. From the DOS investigation, it can beseen that the Ti eg state intended to interact with the oxygen octahedralorbitals to form the p-d hybridization. Moreover the strong p-d overlap andbonding can be observed in the electronic density redistribution along thedifferent crystalline planes with respect to the corresponding space group, andthe electronic isodense have been shown along the 001, 100, 110 and 111crystal planes. From these electronic density maps, the strong bonding betweenTi and O atoms can even be observed in the 111 crystalline plane.



Autor: Hong-Jian Feng, Fa-Min Liu

Fuente: https://arxiv.org/







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