| PbWO4电子结构的密度泛函计算 |
| |
| 引用本文： | 童宏勇,顾 牡,汤学峰,梁 玲,姚明珍.PbWO4电子结构的密度泛函计算[J].物理学报,2000,49(8):1545-1549. |
| |
| 作者姓名： | 童宏勇 顾 牡 汤学峰 梁 玲 姚明珍 |
| |
| 作者单位： | 同济大学物理系，上海 200092 |
| |
| 基金项目： | 国家自然科学基金(批准号：19774043)、上海市教育委员会重点学科发展基金和上海市高等学校技术发展基金资助的课题. |
| |
| 摘 要： | 采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法模拟计算了PbWO4晶体的本征能级结构.发现价带主要由O2p轨道组成，含有部分W5d轨道；导带主要由W5d和O2p的轨道组成.发现导带底由Pb6p1/2的狭窄能级占有.禁带宽度和价带宽度分别约为4.8和4eV.计算结果很好地解释了实验得到的反射谱，并从理论上分析了PbWO4晶体蓝光的发光模型.
关键词：
密度泛函
电子结构
4')" href="#">PbWO4
|
| 关 键 词： | 密度泛函 电子结构 PbWO4 |
| 收稿时间： | 1/3/2000 12:00:00 AM |
ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY |
| |
| TONG HONG-YONG,GU MU,TANG XUE-FENG,LIANG LING and YAO MING-ZHEN.ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY[J].Acta Physica Sinica,2000,49(8):1545-1549. |
| |
| Authors: | TONG HONG-YONG GU MU TANG XUE-FENG LIANG LING and YAO MING-ZHEN |
| |
| Abstract: | The electronic structure of PbWO4 crystal is studied with the relativistic self-consistent discrete variational embedded cluster method in the framework of density functional theory. The results show that the valence band is mainly made up of O2p with a certain amount of W5d component, and the conduction band is mainly made up of the hybrid states of W5d and O2p. The bottom of the conduction band is first found to be occupied by a narrow Pb6p1/2 state. The band gap and the width of valence band are around 4.8 and 4.0eV, respectively. The results can successfully interpret the reflective spectrum of the crystal. The mechanism of the blue luminescence of the crystal is discussed. |
| |
| Keywords: | density functional theory electronic structure PbWO4 |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《物理学报》浏览原始摘要信息 |
| 点击此处可从《物理学报》下载免费的PDF全文 |
