Ab-initio studies of electronic and magnetic properties of titanium doped methylammonium lead halides

被引：8

作者：

Moshat, Sudipta ^{[1
,2
]}

Sanyal, Dirtha ^{[1
,2
]}

机构：

[1] Variable Energy Cyclotron Ctr, 1-AF, Kolkata 700064, India

[2] Homi Bhabha Natl Inst, Training Sch Complex, Mumbai 400094, Maharashtra, India

来源：

COMPUTATIONAL CONDENSED MATTER | 2021年 / 28卷

关键词：

Magnetic semiconductors; Density functional theory; Organic-inorganic hybrid perovskite; ROOM-TEMPERATURE FERROMAGNETISM; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; SEMICONDUCTORS; TRANSITION; EXCHANGE; ORIGIN;

D O I：

10.1016/j.cocom.2021.e00570

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ferromagnetic properties in titanium doped methyl ammonium lead halides (MAPbX(3) , X = I, Cl, Br) have been analyzed using first principles calculations in the framework of density functional theory. Titanium doped at the Pb site of methyl ammonium lead halides shows n-type semiconducting property along with a significant amount of magnetic moment. The total and partial density of state calculations reveals that d orbital of Ti atom is the main source of magnetism and a small contribution comes from the p orbital of Pb and halide ions. The calculated value of low defect formation energy makes it a suitable material for spintmnics applications. Bader charge analysis and band structure calculations have been performed for the pristine and doped systems.

引用

页数：6

共 39 条

[1] Magnetic and optical properties of Ti doped ZnO prepared by solid state reaction method [J].