摘要
采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了立方SrZrO3的电子结构和光学性质。计算结果表明立方SrZrO3为间接带隙钙钛矿型复合氧化物,计算得到的最小带隙为3.33eV。计算并分析了立方SrZrO3的复介电函数、复折射率、吸收系数、反射率、损失函数和光电导率,计算得到静态介电常数为3.40,折射率为1.86,吸收系数的最大峰值为468431.8cm1,反射峰的最大值为0.472,理论计算结果与其他文献结果基本一致,并利用分子轨道理论解释了立方SrZrO3电子结构和光学性质之间的关系,这为立方SrZrO3的应用提供了理论参考数据。
Electronic structure and optical properties of cubic SrZrO3 have been investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory（DFT）.The calculated results show that cubic SrZrO3 is indirect perovskite-type oxide with the band gap of 3.33 eV.The complex dielectric function,complex refractivity index,absorption coefficient,optical reflectivity,energy-loss function and complex conductivity function have been calculated and analyzed.The results show that the static dielectric constant is 3.40,the refractivity index is 1.86,the biggest peak of absorption is 468 431.8 cm 1 and the biggest peak of reflectivity is 0.472.The results are agreement with the previous work and the relations between electronic structure and optical properties have been investigated using the theory about molecular-orbital bonding,which offer a theoretical consulting data for the application of cubic SrZrO3.
出处
《燕山大学学报》
CAS
2010年第3期194-199,共6页
Journal of Yanshan University
基金
国家自然科学基金资助项目(50902110)
航空科学基金资助项目(2008ZF53058)
教育部博士点基金资助项目(200806991032)
