Photoluminescence and density functional theory analysis of BaTio3: Mn

被引：8

作者：

Asadullayeva, S. G. ^{[1
,2
]}

Ismayilova, N. A. ^{[1
,3
]}

Mamedov, N. T. ^{[1
,4
]}

Bayramov, A. H. ^{[1
]}

Musayev, M. A. ^{[2
]}

Eyyubov, Q. Y. ^{[1
]}

Kasumova, E. K. ^{[5
]}

Afandiyeva, I. G. ^{[2
]}

Sadig, Kh. O. ^{[2
]}

机构：

[1] Minist Sci & Educ, Inst Phys, AZ-1143 Baku, Azerbaijan

[2] Azerbaijan State Oil & Ind Univ, Azadliq Ave 34, AZ-1010 Baku, Azerbaijan

[3] Western Caspian Univ, AZ-1001 Baku, Azerbaijan

[4] Baku State Univ, AZ-1148 Baku, Azerbaijan

[5] Azerbaijan Tech Univ, AZ-1073 Baku, Azerbaijan

来源：

SOLID STATE COMMUNICATIONS | 2023年 / 372卷

关键词：

Photoluminescence; Optoelectronic devices; Interatomic transition; Impurity; GGA; LDA; Magnetic moment; ELECTRONIC-STRUCTURE;

D O I：

10.1016/j.ssc.2023.115307

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Magnetic and photoluminescence properties of pure BaTiO3 and doped BaTiO3: Mn compounds were studied experimentally and theoretically. The broad band of high intensity observed in the photoluminescence spectrum covers the visible region (400-650 nm). This maximum coincides with the emission lines due to the 1T4-6A1 interatomic optical transition of the Mn ion and dramatically increases the photoluminescence intensity over a large region due to the absorbed photon energy. Results from the Color Calculator CRI show that this combination is suitable for display (and lighting) and white light emitting diode applications. Optical and magnetic properties of pure and doped BaTiO3:Mn compounds studied based on a larger supercell size of 180 atoms from first principle. With the replacement of Mn atoms, the peak of the optical spectrum for the imaginary part of the dielectric function shifts towards lower energies due to the reduction of the band gap. The ferromagnetic phase is stable for the structure regardless of the concentration of Mn atoms.

引用

页数：6

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