BaTiO 3 ceramics doped with Nd 2 O 3 (the additive content was respectively 0.001,0.002,0.003,0.005,0.01,0.03mol)were prepared by Sol-Gel method.Effects of Nd 2 O 3 contents on the dielectric constant (ε),the dielect...BaTiO 3 ceramics doped with Nd 2 O 3 (the additive content was respectively 0.001,0.002,0.003,0.005,0.01,0.03mol)were prepared by Sol-Gel method.Effects of Nd 2 O 3 contents on the dielectric constant (ε),the dielectric loss(tanδ),the Curie-temperature(T C )and the resistivity(ρ)of BaTiO 3 ceramic were studied.When Nd 2 O 3 content was 0.001mol and 0.002mol,t he dielectric constant was increase d obviously,but the dielectric loss was also increased.When Nd 2 O 3 content was 0.003mol,the dielectric constant was increased,and the die lectric loss was decreased,which was suitable fo r application in condenser.The resistivity was decreased obviously with the increasing of Nd 2 O 3 contents,the resistivity was the sm allest when Nd 2 O 3 content was 0.001mol.The Curie-temperature was also decreased with the increasing of Nd 2 O 3 contents.展开更多
为了研究金属掺杂团簇时带隙的变化趋势,本文用Cr,Mo,V,Nb四种元素掺杂(TiO_2)_3团簇,并用密度泛函理论下的广义梯度近似(GGA)方法计算.不同掺杂位置的结果表明最好的掺杂位置是3-配位的钛位置.所有掺杂后(TiO_2)_3团簇的HOMO-LUMO带隙...为了研究金属掺杂团簇时带隙的变化趋势,本文用Cr,Mo,V,Nb四种元素掺杂(TiO_2)_3团簇,并用密度泛函理论下的广义梯度近似(GGA)方法计算.不同掺杂位置的结果表明最好的掺杂位置是3-配位的钛位置.所有掺杂后(TiO_2)_3团簇的HOMO-LUMO带隙都要比未掺杂时要小,对应高能区态密度峰值左移0.1 e V;HOMO的电子云分布主要占据了氧原子的位置,当掺杂团簇被激发时,电子从末端氧原子位置跃迁到掺杂原子.此外,我们进一步的计算表明Cr和Mo是降低(TiO_2)_3团簇带隙较好的掺杂元素.为了进一步的研究掺杂(TiO_2)_3团簇的性质以及它在光催化,清洁能源等方面的应用,还需要我们进行实验和理论相结合的研究.展开更多
文摘BaTiO 3 ceramics doped with Nd 2 O 3 (the additive content was respectively 0.001,0.002,0.003,0.005,0.01,0.03mol)were prepared by Sol-Gel method.Effects of Nd 2 O 3 contents on the dielectric constant (ε),the dielectric loss(tanδ),the Curie-temperature(T C )and the resistivity(ρ)of BaTiO 3 ceramic were studied.When Nd 2 O 3 content was 0.001mol and 0.002mol,t he dielectric constant was increase d obviously,but the dielectric loss was also increased.When Nd 2 O 3 content was 0.003mol,the dielectric constant was increased,and the die lectric loss was decreased,which was suitable fo r application in condenser.The resistivity was decreased obviously with the increasing of Nd 2 O 3 contents,the resistivity was the sm allest when Nd 2 O 3 content was 0.001mol.The Curie-temperature was also decreased with the increasing of Nd 2 O 3 contents.
文摘为了研究金属掺杂团簇时带隙的变化趋势,本文用Cr,Mo,V,Nb四种元素掺杂(TiO_2)_3团簇,并用密度泛函理论下的广义梯度近似(GGA)方法计算.不同掺杂位置的结果表明最好的掺杂位置是3-配位的钛位置.所有掺杂后(TiO_2)_3团簇的HOMO-LUMO带隙都要比未掺杂时要小,对应高能区态密度峰值左移0.1 e V;HOMO的电子云分布主要占据了氧原子的位置,当掺杂团簇被激发时,电子从末端氧原子位置跃迁到掺杂原子.此外,我们进一步的计算表明Cr和Mo是降低(TiO_2)_3团簇带隙较好的掺杂元素.为了进一步的研究掺杂(TiO_2)_3团簇的性质以及它在光催化,清洁能源等方面的应用,还需要我们进行实验和理论相结合的研究.
