Effect of doping concentration on electronic, magnetic and optical properties of (Fe, Mn) co-doped SrTiO3: A first-principles study

被引：0

作者：

Wang, Yueqin ^{[1
,2
]}

Liu, Yin ^{[1
]}

Zhai, Qian ^{[1
]}

Zhang, Mingxu ^{[1
]}

机构：

[1] Anhui Univ Sci & Technol, Sch Mat Sci & Engn, Huainan 232001, Peoples R China

[2] Anhui Univ Sci & Technol, Sch Mech & optoelect Phys, Huainan 232001, Peoples R China

来源：

OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS | 2018年 / 12卷 / 9-10期

关键词：

SrTiO3; Doping concentration; Magnetic; Optoelectronic; PHASE-TRANSITIONS; FERROMAGNETISM; ABSORPTION; METAL;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure, magnetic and optical properties of (Fe, Mn) co-doped SrTiO3 with varying doping concentrations are investigated using first-principles calculation. The results show that there exhibits an antiferromagnetic (AFM) to ferromagnetic (FM) phase transition with increasing doping concentration. The SrTi1-2xFexMnxO3 shows a magnetic half-metallic character with the doping concentration x = 0.25, which is ascribed to the excitation of the O-2p states into the conduction band. The optical absorption spectra of codoped STO show obvious red-shift after doping, indicating that it could be taken as a potential candidate for optoelectronic materials.

引用

页码：579 / 583

页数：5

共 29 条

[1] VACUUM ULTRAVIOLET REFLECTIVITY AND BAND-STRUCTURE OF SRTIO3 AND BATIO3 [J].

BAUERLE, D ;

BRAUN, W ;

SAILE, V ;

SPRUSSEL, G ;

KOCH, EE .

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1978, 29 (03) :179-184

[2] OPTICAL ABSORPTION EDGE OF SRTIO3 AROUND 105-K PHASE TRANSITION [J].

BLAZEY, KW .

PHYSICAL REVIEW LETTERS, 1971, 27 (03) :146-&

[3] Magnetization in electron- and Mn- doped SrTiO3 [J].

Choudhury, D. ;

Pal, B. ;

Sharma, A. ;

Bhat, S. V. ;

Sarma, D. D. .

SCIENTIFIC REPORTS, 2013, 3

[4] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[5] Ferromagnetism in Mn-doped GaN: From clusters to crystals [J].

Das, GR ;

Rao, BK ;

Jena, P .

PHYSICAL REVIEW B, 2003, 68 (03)

[6] Room-temperature ferroelectricity in strained SrTiO3 [J].

Haeni, JH ;

Irvin, P ;

Chang, W ;

Uecker, R ;

Reiche, P ;

Li, YL ;

Choudhury, S ;

Tian, W ;

Hawley, ME ;

Craigo, B ;

Tagantsev, AK ;

Pan, XQ ;

Streiffer, SK ;

Chen, LQ ;

Kirchoefer, SW ;

Levy, J ;

Schlom, DG .

NATURE, 2004, 430 (7001) :758-761

[7] Choice of U for DFT plus U Calculations for Titanium Oxides [J].

Hu, Zhenpeng ;

Metiu, Horia .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (13) :5841-5845

[8] Structure and electrical characteristics of Nb-doped SrTiO3 substrates [J].

Huang Yanhong ;

Lu Huibin ;

Guo Haizhong ;

Liu Lifeng ;

He Meng ;

Chen Zhenghao ;

Zhou Yueliang ;

Zhao Kun ;

Jin Kuijuan ;

Yang Guozen .

CHINESE SCIENCE BULLETIN, 2006, 51 (16) :2035-2037

[9] Metal-insulator transitions [J].

Imada, M ;

Fujimori, A ;

Tokura, Y .

REVIEWS OF MODERN PHYSICS, 1998, 70 (04) :1039-1263

[10] Structure, electronic properties, and magnetic transition in manganese clusters [J].

Kabir, Mukul ;

Mookerjee, Abhijit ;

Kanhere, D. G. .

PHYSICAL REVIEW B, 2006, 73 (22)

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