在立方氧化锆中MgO的掺入对其高压电子结构和光学性质的影响  

Effects of MgO-doping in cubic zirconia on its electronic structure and optical properties at high pressure

作　　者：何林[1] 尹君[1] 

机构地区：[1]四川师范大学物理与电子工程学院,成都610068

出　　处：《原子与分子物理学报》2012年第6期1065-1068,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10299040);四川师范大学科技基金

摘　　要：采用基于密度泛函理论框架下的平面波超软赝势方法,分别计算了70 GPa压力下立方氧化锆理想晶体以及在其中掺入MgO时的电子结构和光学性质.计算结果表明,掺入MgO使得立方氧化锆禁带宽度稍微减小,从而导致其吸收边发生微小红移,但不影响立方氧化锆在可见光范围内的高压光吸收性(吸收系数仍为零).70 GPa压力下,立方氧化锆理想晶体和在其中掺入MgO时均在可见光区保持透明.同时,在立方氧化锆中掺入MgO使得大约120 nm处的反射谱主峰峰值强度有所降低,以及约120 nm处的能量损失谱主峰向长波方向移动,峰值强度有明显地降低.By using the ultra-soft pseudo-potential approach of the plane wave based on the density-functional theory, the electronic structures and optical properties of perfect cubic Zirconia and MgO-doped cubic Zirconia at 70 GPa are studied. The results indicate that the band gap decreases slightly due to the MgO doping, which causes a small red-shift of the absorption edge. However, at 70 GPa the optical absorption of cubic ZrO2 in the visible-light region is not influenced by the MgO-doping （absorption coefficient are still zero）. Pure cubic ZrO2 and MgO-doped cubic ZrO2 at 70 GPa remain transparent in the visible-light region. Meanwhile, due to the MgO doping, the intensity of a main peak of reflectivity spec- trums at -120 nm decreases certainly, and a main peak of loss-function spectrums at -120 nm moves towards long-wavelength region and its intensity declines evidently.

关 键 词：立方氧化锆 第一性原理 掺入MgO 高压 电子结构 光学性质 

分 类 号：O481[理学—固体物理]