Geometrical and Electronic Structure Analysis of Mn‐Doped CaMO <sub>3</sub> (M?=?Ti, Zr, and Sn)
Geometrical and Electronic Structure Analysis of Mn‐Doped CaMO <sub>3</sub> (M?=?Ti, Zr, and Sn)
复制标题
Mn掺杂CaMO<sub>3</sub>（M?=?Ti、Zr和Sn）的几何和电子结构分析
DOI：
10.1002/pssb.202200575
复制
发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Yamamoto Tomoyuki
中科院分区：
文献类型：
--
作者：
Kurboniyon Mekhrdod S.;Zafari Umar;Ma Chong-Geng;Piasecki Michal;Brik Mikhail G.;Yamamoto Tomoyuki
对Mn掺杂的CaTiO 3、CaZrO 3和CaSnO 3深红色荧光粉的几何结构和电子结构进行了理论和实验研究。所有样品都是通过改变掺杂Mn离子的浓度用固相反应法合成的。用粉末X射线衍射技术检查所制造的样品的晶体结构，并且通过测量Mn-L3 X射线吸收近边结构（XANES）谱来确定掺杂的Mn离子的价态。漫反射光谱观察到的电子结构的变化，由于锰掺杂研究。第一性原理计算还进行了研究Mn掺杂的CaMO 3的几何和电子结构，其中采用不同类型的电子-电子相关泛函。
The geometrical and electronic structures of Mn‐doped CaTiO3, CaZrO3, and CaSnO3deep‐red emission phosphors are investigated both experimentally and theoretically. All the samples are synthesized with solid‐state reaction method by changing the concentration of the doped Mn ions. Crystal structures of the fabricated samples are examined with the powder X‐ray diffraction technique and valence states of the doped Mn ions are determined by measuring the Mn‐L3X‐ray absorption near‐edge structure (XANES) spectra. Diffuse reflectance spectra are observed to study the change in electronic structures due to the Mn doping. First‐principles calculations are also carried out to investigate geometrical and electronic structures of Mn‐doped CaMO3, in which different types of electron–electron correlation functionals are employed.