Mn掺杂LiNbO3结构ZnTiO3的磁性和光电性质的第一性原理研究

O562.1; 采用密度泛函理论计算了Mn掺杂LiNbO3结构的ZnTiO3(LN-ZnTiO3)的磁性和光电性质.计算结果表明Mn掺杂LN-ZnTiO3倾向占据Zn位,形成稳定的3d5电子构型.Mn替代Zn位掺杂可以为LN-ZnTiO3提供较大的局域磁矩,约为5μB.同时在价带顶附近形成明显的Mn-3d和O-2p轨道的受主能级,降低了材料的带隙,促进可见光的吸收.在LN-ZnTiO3中掺杂Mn可以同时实现较大的局域磁矩和p型半导体的特性,拓展了材料在磁学和可见光吸收领域的应用....

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Published in人工晶体学报 Vol. 50; no. 1; pp. 38 - 59
Main Authors 苏锟仁, 梁一机, 林尔庆, 王国, 徐祥福, 陈星源, 赖国霞
Format Journal Article
LanguageChinese
Published 广东石油化工学院理学院,物理实验教学中心,茂名 525000 2021
Subjects
Mn掺杂
磁性
光电性质
第一性原理
LN-ZnTiO3
Online AccessGet full text
ISSN1000-985X

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Abstract O562.1; 采用密度泛函理论计算了Mn掺杂LiNbO3结构的ZnTiO3(LN-ZnTiO3)的磁性和光电性质.计算结果表明Mn掺杂LN-ZnTiO3倾向占据Zn位,形成稳定的3d5电子构型.Mn替代Zn位掺杂可以为LN-ZnTiO3提供较大的局域磁矩,约为5μB.同时在价带顶附近形成明显的Mn-3d和O-2p轨道的受主能级,降低了材料的带隙,促进可见光的吸收.在LN-ZnTiO3中掺杂Mn可以同时实现较大的局域磁矩和p型半导体的特性,拓展了材料在磁学和可见光吸收领域的应用.
AbstractList O562.1; 采用密度泛函理论计算了Mn掺杂LiNbO3结构的ZnTiO3(LN-ZnTiO3)的磁性和光电性质.计算结果表明Mn掺杂LN-ZnTiO3倾向占据Zn位,形成稳定的3d5电子构型.Mn替代Zn位掺杂可以为LN-ZnTiO3提供较大的局域磁矩,约为5μB.同时在价带顶附近形成明显的Mn-3d和O-2p轨道的受主能级,降低了材料的带隙,促进可见光的吸收.在LN-ZnTiO3中掺杂Mn可以同时实现较大的局域磁矩和p型半导体的特性,拓展了材料在磁学和可见光吸收领域的应用.
Author 梁一机
林尔庆
陈星源
赖国霞
苏锟仁
王国
徐祥福
AuthorAffiliation 广东石油化工学院理学院,物理实验教学中心,茂名 525000
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Author_FL LIN Erqing
LAI Guoxia
CHEN Xingyuan
WANG Guo
LIANG Yiji
XU Xiangfu
SU Kunren
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  fullname: 苏锟仁
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DocumentTitle_FL First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO3 with LiNbO3 Strcture
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Keywords Mn掺杂
磁性
光电性质
第一性原理
LN-ZnTiO3
Language Chinese
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Snippet O562.1; 采用密度泛函理论计算了Mn掺杂LiNbO3结构的ZnTiO3(LN-ZnTiO3)的磁性和光电性质.计算结果表明Mn掺杂LN-ZnTiO3倾向占据Zn位,形成稳定的3d5电子构型.Mn替代Zn位掺杂...
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Title Mn掺杂LiNbO3结构ZnTiO3的磁性和光电性质的第一性原理研究
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