La_(0.5)Sr_(0.5)CoO_3晶体微结构振动形态的模拟计算  

SimulationCalculation on the Vibration Models of La_(0.5)Sr_(0.5)CoO_3 Crystal Microstructure

作　　者：王强[1,2] 丁铁柱[1] 王小晶[3] 张利文[1,2] 姜涛[1] 张瑞芳[3] 

机构地区：[1]内蒙古大学物理科学与技术学院,内蒙古呼和浩特010021 [2]内蒙古科技大学稀土学院,内蒙古包头014010 [3]内蒙古大学化学化工学院,内蒙古呼和浩特010021

出　　处：《稀土》2009年第5期10-14,共5页Chinese Rare Earths

基　　金：国家自然科学基金项目资助(10464001)

摘　　要：采用离子束溅射法制备了钙钛矿型复合氧化物La0.5Sr0.5CoO3(LSCO)薄膜,测试了La0.5Sr0.5CoO3(LSCO)薄膜的拉曼光谱,采用Gaussian 03W量子化学软件从头计算了这种晶体的拉曼光谱。实验和计算均表明,钙钛矿晶体LSCO的基本结构单元为钴氧八面体,钴氧八面体的振动频率与其振动模式密切相关;并给出了拉曼谱峰的振动频率与振动方式之间的对应关系;通过改变Co-O键长值,对CoO6八面体振动方式和频率进行计算拟合,研究了热处理温度和衬底对晶胞化学键长度变化的影响。This paper studied the laser Raman spectrum of La0.5Sr0.5CoO3（LSCO） thin film which belongs to the pemvskite type ABO3 compound. At the same time, the Raman spectrum of LSCO was computed by Gaussian03W software. The experimental data and computing restdt indicated that the basic structure of LSCO crystal is the cobalt oxygen octahedron （COO6）. It is found that there is an intensity relation between the Raman shift and vibration of CoO6 and designated the corresponding relation between the Ra- man shift and vibration state. Also, we change the length value of Co - O chemistry bond and computed the Raman vibration frequen- cy of LSCO in order to research the influence of Co- 0 chemistry bond at the different heat treatment temperature and substrate.

关 键 词：La0.5Sr0.5CoO3薄膜 RAMAN谱 Co-O键长 

分 类 号：TM911[电气工程—电力电子与电力传动] O614.33[理学—无机化学]