Structural and electronic properties of PbTio3: density functional theory applied to periodic models

Química Nova

Lázaro, Sérgio Ricardo de¹  Universidade Estadual Paulista, Bauru¹  Universidade Federal de São Carlos, São Carlos¹  Longo, Elson¹  Sambrano, Júlio Ricardo¹  Universidade Jaume I, Castellón, Espanha¹  Beltran, Armando¹ 

关键词: PbTiO3;    periodic method;    perovskite.;   

DOI  :  10.1590/S0100-40422005000100003

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown