Abstract
The band structure, density of states, bond length and Mulliken charge population of barium hafnate titanate (BHT) with different Hf contents were studied by first-principle calculation. It is found that the band gaps increases at first and then decreases as the Hf content gradually increases from 0 to 50%. There respectively exists strong hybridization between O and Ti, O and Hf, which favor the ferroelectric property. The density of states indicate that the hybridization of valence band and the ferroelectric property of BHT decrease as the Hf content gradually increases from 10% to 50%. From bond length and Mulliken charge population, it can be predicted that the ferroelectricity of BHT with the Hf content of 10 to 50% is better than that of pure BaTiO3.
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