Electronic and Optical Properties of KNbO3,NaNbO3 and K0.5 Na0.5 NbO3 in Paraelectric Cubic Phase：a Comparative First-principles Study

• 作者: HAN Xiao-Dong JIANG Xiang-Ping ZHAO Xian ZHOU Shu-Lan
• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 光学特性 立方相 第一性原理 电子 结构计算 英文 密度泛函理论 光学性质
• 年，卷（期）: 2012,（8）
• 页码范围: 1095-1104
• 页数: 10页
• 分类号: O561.2|TN304.23
• 语种: 英文

摘要

The structural,electronic and optical properties of KNbO 3 （KN）,NaNbO3（NN）and K05 Na0.5NbO3（KNN） in paraelectric cubic phase were calculated employing the plane-wave pseudopotential method based on density functional theory （DFT）.The calculated electronic structures of the three crystals show similar features in the valence bands and the lower conduction bands.However,the structures in higher conduction bands differ markedly due to the effect of Na and K atoms.The calculated optical properties reveal that the features of optical spectrum at low energy are dominated by the transitions from O2p valence bands to Nb 4d conduction bands and those at high energy are related to the transitions to K 4s4p and/or Na 3s3p states.Moreover,the optical constants of KNN are approximately the average of KN and NN at high energy.Therefore,the optical properties of KNN in high energy region can probably be altered by changing the ratio of Na/K.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	ZHOU Shu-Lan		1	0	0.0	0.0
2	ZHAO Xian		1	0	0.0	0.0
3	JIANG Xiang-Ping		1	0	0.0	0.0
4	HAN Xiao-Dong		1	0	0.0	0.0