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
A New Niobate Ba 6 LaTi 3 Nb 3 O 21 was synthesized by high temperature solid state reaction in the BaO - La 2 O 3 - TiO 2 - Nb 2 O 5 system.The chemical compositions,crystal structure,microstructure,density and melti...A New Niobate Ba 6 LaTi 3 Nb 3 O 21 was synthesized by high temperature solid state reaction in the BaO - La 2 O 3 - TiO 2 - Nb 2 O 5 system.The chemical compositions,crystal structure,microstructure,density and melting point of the new compound were characterized by EPMA,XRD,DTA and so on.Ba 6 LaTi 3 Nb 3 O 21 crystallizes the rhombohedral system with unit cell parameters a=0.57388(2)nm,c=4.9283(3)nm,and space group R3m,Z=3.The structure may be described as six(Nb,Ti)O 6 octahedra corner - sharing along c - axis to form perovskite layer connected by Ba atoms.The Ba 6 LaTi 3 Nb 3 O 21 ceramics exhibits high dielectric of74.1,low dielectric loss of4.7 × 10 -4 and small temperature coefficient of dielectric constant of-69ppm · K -1 at1MHz due to its close structure and relative high dielectric polarizabilities of Ba 2+ ,La 3+ ,Ti 4+ and Nb 5+ .Ba 6 LaTi 3 Nb 3 O 21 might be a suitable candidate of highε r mi - crowave dielectric ceramics.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A New Niobate Ba 6 LaTi 3 Nb 3 O 21 was synthesized by high temperature solid state reaction in the BaO - La 2 O 3 - TiO 2 - Nb 2 O 5 system.The chemical compositions,crystal structure,microstructure,density and melting point of the new compound were characterized by EPMA,XRD,DTA and so on.Ba 6 LaTi 3 Nb 3 O 21 crystallizes the rhombohedral system with unit cell parameters a=0.57388(2)nm,c=4.9283(3)nm,and space group R3m,Z=3.The structure may be described as six(Nb,Ti)O 6 octahedra corner - sharing along c - axis to form perovskite layer connected by Ba atoms.The Ba 6 LaTi 3 Nb 3 O 21 ceramics exhibits high dielectric of74.1,low dielectric loss of4.7 × 10 -4 and small temperature coefficient of dielectric constant of-69ppm · K -1 at1MHz due to its close structure and relative high dielectric polarizabilities of Ba 2+ ,La 3+ ,Ti 4+ and Nb 5+ .Ba 6 LaTi 3 Nb 3 O 21 might be a suitable candidate of highε r mi - crowave dielectric ceramics.
