【摘 要】
：
从反射谱获得到SrMgF4(SMF)有12.50电子伏特的大的带隙.在室温下该晶体的对称性是单斜P21,随着温度的升高在临近478K时转变为斜方相Cmc21.低温相的非中心对称性也由在440K一下的热释电性质所证明.低温相的吸收边为122nm(10.15电子伏特).两相吸收边之间相当大的差异来源于强烈的激子吸收.两相电子结构,折射率,非线性极化和极化率分别用第一性原理计算的手段计算得到.低温相位直
【机 构】
：
Institute of Geology and Mineralogy,Siberian Branch of the Russian Academy ofSciences
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
从反射谱获得到SrMgF4(SMF)有12.50电子伏特的大的带隙.在室温下该晶体的对称性是单斜P21,随着温度的升高在临近478K时转变为斜方相Cmc21.低温相的非中心对称性也由在440K一下的热释电性质所证明.低温相的吸收边为122nm(10.15电子伏特).两相吸收边之间相当大的差异来源于强烈的激子吸收.两相电子结构,折射率,非线性极化和极化率分别用第一性原理计算的手段计算得到.低温相位直接带隙,高温相为间接带隙.尽管SrMgF4小的双折射和非线性光学系数,由于其巨大的带隙,SrMgF4仍然是非常潜在的深紫外非线性光学晶体.
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