（Ca, Mn）-codoped Ba1-xSrxTiO3 （BST） solid solution, i.e. Ba0.4Sr0.5Ca0.08Mn0.02TiO3, was successfully synthesized via sol-gel process. The product was characterized by TG-DTA thermal analyses, XRD, TEM. The effect...（Ca, Mn）-codoped Ba1-xSrxTiO3 （BST） solid solution, i.e. Ba0.4Sr0.5Ca0.08Mn0.02TiO3, was successfully synthesized via sol-gel process. The product was characterized by TG-DTA thermal analyses, XRD, TEM. The effects of both curing temperature and applied voltage on the resistance, etc. were investigated. It showed that the structure of BST was unable to be changed even though it was codoped by Ca^2＋ and Mn^2＋. TEM photographs demonstrated the influence of curing temperature on the morphologies of the tested samples. The dependence of resistance on the curing temperature illustrated that （Ca, Mn）-codoped BST was capable of exhibiting the positive temperature coefficient （PTC） effect at low frequency; nevertheless, it might display the negative temperature coefficient （NTC） effect at other frequencies. The relationships between the resistance and applied voltage revealed that the resistance property of （Ca, Mn）-codoped BST appeared at low frequencies, but its property of capacitive reactance might present at high frequency. These findings mean that the electrical property of BST can be adjusted by codoping method. These phenomena can be explained by the grain boundary resistance effect, Heywang model and ion polarization theory.展开更多
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
文摘（Ca, Mn）-codoped Ba1-xSrxTiO3 （BST） solid solution, i.e. Ba0.4Sr0.5Ca0.08Mn0.02TiO3, was successfully synthesized via sol-gel process. The product was characterized by TG-DTA thermal analyses, XRD, TEM. The effects of both curing temperature and applied voltage on the resistance, etc. were investigated. It showed that the structure of BST was unable to be changed even though it was codoped by Ca^2＋ and Mn^2＋. TEM photographs demonstrated the influence of curing temperature on the morphologies of the tested samples. The dependence of resistance on the curing temperature illustrated that （Ca, Mn）-codoped BST was capable of exhibiting the positive temperature coefficient （PTC） effect at low frequency; nevertheless, it might display the negative temperature coefficient （NTC） effect at other frequencies. The relationships between the resistance and applied voltage revealed that the resistance property of （Ca, Mn）-codoped BST appeared at low frequencies, but its property of capacitive reactance might present at high frequency. These findings mean that the electrical property of BST can be adjusted by codoping method. These phenomena can be explained by the grain boundary resistance effect, Heywang model and ion polarization theory.
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.
