Ba(Mg1/3Nb2/3)O3(BMN)复合钙钛矿陶瓷具有高介电常数和高品质因子等介电性能,预示了其在光学领域的应用前景.本文采用第一性原理方法计算了BMN的电子结构,对其本征光学性能进行分析和预测.对固相合成六方相BMN的XRD测试结果进行Rietvel...Ba(Mg1/3Nb2/3)O3(BMN)复合钙钛矿陶瓷具有高介电常数和高品质因子等介电性能,预示了其在光学领域的应用前景.本文采用第一性原理方法计算了BMN的电子结构,对其本征光学性能进行分析和预测.对固相合成六方相BMN的XRD测试结果进行Rietveld精修(加权方差因子Rwp=6.73%,方差因子Rp=5.05%),在此基础上建立晶体结构模型并对其进行几何优化.运用基于密度泛函理论(DFT)的平面波赝势方法,对六方相BMN晶体模型的能带、态密度和光学性质进行理论计算.结果表明BMN的能带结构为间接带隙,禁带宽度Eg=2.728 e V.Mg-O和Ba-O以离子键结合为主,Nb-O以共价键结合为主,费米面附近的能带主要由O-2p和Nb-4d态电子占据,形成了d-p轨道杂化.修正带隙后,计算了BMN沿[100]和[001]方向上的复介电函数、吸收系数和反射率等光学性质.结果表明,BMN近乎光学各向同性,在可见光区,其本征透过率为77%<T<83%,折射率为1.91<n<2.14,并伴随一定的色散现象.实验测试结果与理论计算结果相吻合.展开更多
(ZrO2)1-x（Yb2O3）x （x=0.07, 0.09, 0.11） nanocrystallites were hydrothermally prepared in basic media by using co-precipitated Zr（OH）4 and Yb（OH）3 as precursor. The nanocrystallites have small particle sizes of ...(ZrO2)1-x（Yb2O3）x （x=0.07, 0.09, 0.11） nanocrystallites were hydrothermally prepared in basic media by using co-precipitated Zr（OH）4 and Yb（OH）3 as precursor. The nanocrystallites have small particle sizes of 5.87.5 nm, narrow size distribution, less agglomeration and high sinterability. The oxide-ionic conduction properties of the prepared ceramics were investigated by means of AC impedance spectroscope, oxygen concentration cell at 6001 000 ℃. The results show that the ceramic with x=0.09 is superior to the ceramics with x=0.07 and 0.11 in oxide-ionic conduction.展开更多
文摘Ba(Mg1/3Nb2/3)O3(BMN)复合钙钛矿陶瓷具有高介电常数和高品质因子等介电性能,预示了其在光学领域的应用前景.本文采用第一性原理方法计算了BMN的电子结构,对其本征光学性能进行分析和预测.对固相合成六方相BMN的XRD测试结果进行Rietveld精修(加权方差因子Rwp=6.73%,方差因子Rp=5.05%),在此基础上建立晶体结构模型并对其进行几何优化.运用基于密度泛函理论(DFT)的平面波赝势方法,对六方相BMN晶体模型的能带、态密度和光学性质进行理论计算.结果表明BMN的能带结构为间接带隙,禁带宽度Eg=2.728 e V.Mg-O和Ba-O以离子键结合为主,Nb-O以共价键结合为主,费米面附近的能带主要由O-2p和Nb-4d态电子占据,形成了d-p轨道杂化.修正带隙后,计算了BMN沿[100]和[001]方向上的复介电函数、吸收系数和反射率等光学性质.结果表明,BMN近乎光学各向同性,在可见光区,其本征透过率为77%<T<83%,折射率为1.91<n<2.14,并伴随一定的色散现象.实验测试结果与理论计算结果相吻合.
文摘(ZrO2)1-x（Yb2O3）x （x=0.07, 0.09, 0.11） nanocrystallites were hydrothermally prepared in basic media by using co-precipitated Zr（OH）4 and Yb（OH）3 as precursor. The nanocrystallites have small particle sizes of 5.87.5 nm, narrow size distribution, less agglomeration and high sinterability. The oxide-ionic conduction properties of the prepared ceramics were investigated by means of AC impedance spectroscope, oxygen concentration cell at 6001 000 ℃. The results show that the ceramic with x=0.09 is superior to the ceramics with x=0.07 and 0.11 in oxide-ionic conduction.
