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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 相似文献
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POSITRON ANNIHILATION STUDY OF THERMOELASTIC MARTENSITE STABILIZATION IN A THERMALLY CYCLED CuZnAl ALLOY--A DISCUSSION OF ORIGIN OF THERMOELASTIC MARTENSITE STABILIZATION 下载免费PDF全文
The thermally cycled samples of Cu-23at%Zn-10at%Al have been studied by means of positron annihilation. It is shown that vacancies and their movement seem to be the leading factors resulting in thermoelastic martensite stabilization based on the fact that stabilization was no longer present and the great decrease of positron parameters after the samples in martensite were thermally cycled. 相似文献
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采用电子束蒸发制备金属锡薄膜,将其在250—400℃温度范围内进行等温氧化,研究锡薄膜的热氧化动力学机制.采用台阶仪、扫描电子显微镜、俄歇电子能谱仪和X射线衍射仪等方法研究锡薄膜氧化过程中厚度、组分、结构等演变.实验结果表明,在250—400℃温度范围内,锡膜氧化后氧化层按抛物线规律生长;转变活化能为0.34eV;锡膜氧化受到氧扩散机制的控制.研究得到氧化层的生长首先从形成SnO相开始,随着氧化的深入,SnO相分解形成Sn3O4相,最后转变为SnO2<
关键词: 相似文献
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利用正电子湮没寿命谱(PAT)和X射线电子能谱(XPS)研究了掺镧所引起的PbWO4 晶体缺陷的变化.结果表明:掺镧后,PbWO4晶体中的正电子捕获中心铅空位(V< sub>Pb)浓度增加,并进一步诱导低价氧浓度的增加.讨论了掺La的作用机制,认为掺 La将抑制晶体中的氧空位,增加铅空位浓度.
关键词:
掺镧钨酸铅晶体
正电子湮没寿命谱
X射线电子能谱
缺陷 相似文献
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A number of TiNi samples with different compositions and states were measured by positron annihilation technique. And microdefects and the influence of them on shape memory effect were analyzed, giving some valuable information for the study of technological processes of preparing TiNi functional shape memory devices. 相似文献
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