Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

Química Nova

Sérgio Ricardo De Lázaro²  Elson Longo²  Armando Beltran¹  Júlio Ricardo Sambrano¹ 

[1] ,Universidade Federal de São Carlos Departamento de Química São Carlos SP

关键词: PbTiO3;    periodic method;    perovskite;   

DOI  :  10.1590/S0100-40422005000100003

来源: SciELO

【 摘 要 】

Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.

【 授权许可】

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