Optical and magnetic characteristics of BaTi1-xCoxO3: A first-principles study

被引:4
作者
Butt, M. K. [1 ]
Saleem, S. [1 ]
Al-Harbi, F. F. [2 ]
Atta, S. [1 ]
Ishfaq, M. [1 ]
Juman, F. S. Al [3 ]
Yaseen, M. [1 ]
机构
[1] Univ Agr Faisalabad, Dept Phys, Spin Optoelect & Ferro Thermoelectr SOFT Mat & Dev, Faisalabad 38040, Pakistan
[2] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Phys, POB 84428, Riyadh 11671, Saudi Arabia
[3] King Khalid Univ, Coll Sci & Arts Sarat Abidah, Dept Phys, Abha, Saudi Arabia
来源
CHALCOGENIDE LETTERS | 2023年 / 20卷 / 07期
关键词
Optical properties; Semiconductors; Doping; DFT; Spintronics; SEMICONDUCTORS; BATIO3; FIELD;
D O I
10.15251/CL.2023.207.459
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The full potential linearized augmented plane wave (FP-LAPW) approach based on the density functional theory (DFT) is employed to know the effect of Co doping on the electronic, optical, and magnetic characteristics of BaTi1-xCoxO3 at x= 8.33%, 16.66%, 25%, and 50%. The computed spin-polarized electronic band structure (BS) and the density of states (DOS) elucidate that the BaTi1-xCoxO3 compound has a ferromagnetic semiconductor behavior at all doping concentrations. The results indicate that the magnetic moment in BaTi1-xCoxO3 is found due to the p-d hybrid orbitals of Co. Moreover, the optical features of the Co-doped BTO compound are evaluated by analyzing the refractive index, reflectivity, absorption coefficient, optical conductivity, and dielectric constant under different concentrations. The outcomes revealed that the BaTi1-xCoxO3 compound is a good candidate for spintronics and optoelectronic applications.
引用
收藏
页码:459 / 467
页数:9
相关论文
共 50 条
  • [31] First-principles study of structural, electronic, magnetic, optical, and magneto-optical properties of NpN
    Suzuki, Shugo
    Li, Ming-Fang
    Ariizumi, Toshihiro
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2008, 77 (07)
  • [32] Stability of indium-tin-oxide and its optical properties: A first-principles study
    Bai, L. N.
    Wei, Y. P.
    Lian, J. S.
    Jiang, Q.
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2013, 74 (03) : 446 - 451
  • [33] Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study
    Thapa, Ranjit
    Ghosh, Saurabh
    Sinthika, S.
    Kumar, E. Mathan
    Park, Noejung
    JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 620 : 156 - 163
  • [34] First-principles study of intrinsic defects in CdO
    Zhukov, V. P.
    Medvedeva, N. I.
    Krasilnikov, V. N.
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 32 (06):
  • [35] Electronic Structure and Optical Properties of Zinc-Blende InxGa1-xNyAs1-y by a First-Principles Study
    Shen Yue
    Lu Peng-Fei
    Yu Zhong-Yuan
    Zhao Long
    Ye Han
    Liu Yu-Min
    Yuan Gui-Fang
    COMMUNICATIONS IN THEORETICAL PHYSICS, 2011, 55 (04) : 693 - 701
  • [36] Structural, electronic, optical and thermal properties of AlxGa1-xAsySb1-y quaternary alloys: First-principles study
    Hassan, F. El Haj
    Postnikov, A. V.
    Pages, O.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2010, 504 (02) : 559 - 565
  • [37] First-principles study on structural, electronic, and optical properties of Hf-modified (Ba,Ca)TiO3
    Caixia Li
    Chenglong Li
    Xiaoxuan Ma
    Wanru Wang
    Chen Wu
    Nan Ji
    Tianqi Li
    Peng Lu
    Shuang Ren
    Wenbin Zhao
    Theoretical Chemistry Accounts, 2025, 144 (7)
  • [38] Structural, Electronic, and Magnetic Properties of 3d Transition Metal Doped GaN Nanosheet: A First-Principles Study
    Chen, Guo-Xiang
    Wang, Dou-Dou
    Wen, Jun-Qing
    Yang, A-Ping
    Zhang, Jian-Min
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 116 (13) : 1000 - 1005
  • [39] Piezoelectric characteristics of doped β-Ga2O3 monolayer: a first-principles study
    Xie, Ya-Peng
    Fu, Si-Lie
    Wang, Lin-Han
    Gan, Geng-Run
    Gao, Xue-Lian
    Wang, Chun-An
    Chen, Yu-Lin
    Chen, Jia-Ying
    PHYSICA SCRIPTA, 2024, 99 (05)
  • [40] First-principles calculations of the electronic and optical properties of In6S7 compound
    Ben Abdallah, H.
    Bennaceur, R.
    PHYSICA B-CONDENSED MATTER, 2009, 404 (02) : 194 - 198