钛酸钡陶瓷的光学响应与结构之间的关系研究

人工晶体学报, 2014, 43(9): 2219-2223.

1.太原理工大学物理与光电工程学院,太原030024

2.太原理工大学物理与光电工程学院,太原030024

3.阳泉供电分公司,阳泉045000

4.阳泉供电分公司,阳泉045000

基金项目: 山西省自然科学基金(2012011028-2)

Study on the Relationship between Optical Response and Structures of BaTiO3 Ceramics

基于电子结构密度的第一性原理,对钛酸钡陶瓷立方结构和四方结构的电子密度、能带结构和光学特性进行计算与比较.在低能量状态下,光响应主要是从O 2p到Ti 3d的过渡.计算结果和实验数据与其他计算方式相比具有更好的吻合性.相比较于四方结构,立方结构的所有参数值向能量值降低或者参数值增加的方向移动.

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