Room-temperature photoluminescence of BaTiO3: Joint experimental and theoretical study
Room-temperature photoluminescence of BaTiO3: Joint experimental and theoretical study
复制标题
DOI：
10.1103/physrevb.71.085113
复制
发表时间：
2005-02
影响因子：
3.7
通讯作者：
E. Orhan;J. Varela;A. Zenatti;Mfc Gurgel;F. Pontes;E. Leite;E. Longo;P. S. Pizani;A. Beltrán-A.-Be
中科院分区：
文献类型：
--
作者：
E. Orhan;J. Varela;A. Zenatti;Mfc Gurgel;F. Pontes;E. Leite;E. Longo;P. S. Pizani;A. Beltrán-A.-Be
在室温下测量了非晶态BaTiO3sBTd钙钛矿粉末的强烈光致发光。为了使这一现象合理化，已经进行了联合实验和理论研究。在实验方面，采用软化学方法合成了BT粉末样品，用X射线衍射仪对其晶体结构进行了确认，并测量了相应的光致发光SPLD性质。在室温下，只有结构无序的样品才有光致发光。在理论方面，采用基于密度泛函理论的第一性原理量子力学方法，在B3LYP水平上研究了晶态SBT-CD和非对称SBT-ad模型的电子结构。理论和实验结果是一致的，它们的对峙导致了对结构无序粉末在室温下的发光现象的解释。
Strong photoluminescent emission has been measured at room temperature for noncrystalline BaTiO3 sBTd perovskite powders. A joint experimental and theoretical study has been carried out to rationalize this phenomenon. From the experimental side, BT powder samples have been synthesized following a soft chemical processing, their crystal structure has been confirmed by x-ray data and the corresponding photoluminescence sPLd properties have been measured. Only the structurally disordered samples present PL at room temperature. From the theoretical side, first-principles quantum-mechanical techniques, based on density-functional theory at the B3LYP level, have been employed to study the electronic structure of crystalline sBT-cd and asymmetric sBT-ad models. Theoretical and experimental results are found to be consistent and their confrontation leads to an interpretation of the PL apparition at room temperature in the structurally disordered powders.