First principles insight into magneto-electronic and optical properties of half-metallic-ferromagnetism binary GaN compound for spintronic applications

被引:0
|
作者
Iram, Nazia [1 ]
Dixit, Aparna [2 ]
Al-Asbahi, Bandar Ali [3 ]
Sharma, Ramesh [4 ]
Ahmad, Javed [1 ]
Ahmad, Zubair [5 ]
Barsoum, Imad [5 ,6 ]
机构
[1] Bahauddin Zakariya Univ, Inst Phys IoP, Computat Mat Phys Lab, Multan 60800, Pakistan
[2] Pranveer Singh Inst Technol, Dept Basic Sci & Humanities, Kanpur 209305, Uttar Pradesh, India
[3] King Saud Univ, Coll Sci, Dept Phys & Astron, POB 2455, Riyadh 11451, Saudi Arabia
[4] Feroze Gandhi Inst Engn & Technol, Dept Appl Sci, Raebareli, Uttar Pradesh, India
[5] Khalifa Univ, Dept Mech & Nucl Engn, Abu Dhabi 12788, U Arab Emirates
[6] KTH Royal Inst Technol, Dept Engn Mech, Stockholm, Sweden
关键词
DFT; Electronic properties; Magnetic properties; Optical properties; GALLIUM NITRIDE; SEMICONDUCTORS; INTERFACE; WURTZITE; SURFACE; DFT;
D O I
10.1007/s12648-024-03240-1
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In this paper, we compare pure and doped GaN under spin ferromagnetic and non-magnetic calculations using the Full Potential Linearized Augmented Plane-wave method and the state-of-the-art computational code WIEN2k. Structural and opto-electronic aspects of GaN have been studied by implications of corresponding potentials and exchange-correlation energy functional. Though, to yield bandgaps in good agreement with the experiment study, Tran-Blaha modified Becke-Johnson (mBJ) potential has been employed. In order to determine the band gap, reflectivity, refraction, refraction index, lattice constant, dielectric constant, and energy loss spectrum for GaN, these simulations were carried out. Good agreement with experimental measurements has been observed throughout this investigation. In addition, O-doped GaN exhibits prominent absorption peaks in the high energy region, indicating potential applications in UV optoelectronics and spintronics.
引用
收藏
页码:33 / 41
页数:9
相关论文
共 50 条
  • [21] Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations
    Wu, Qiao
    Wang, Zhonglong
    Fan, Shuaiwei
    Yao, Kailun
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 368 : 44 - 48
  • [22] Half-metallic Ferromagnetism in the Ti2FeGe Heusler Compound: A First-Principles Study
    Ahmadian, F.
    JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2013, 26 (02) : 381 - 388
  • [23] Half-metallic Ferromagnetism in the Ti2FeGe Heusler Compound: A First-Principles Study
    F. Ahmadian
    Journal of Superconductivity and Novel Magnetism, 2013, 26 : 381 - 388
  • [24] Magnetic and electronic properties of half-metallic NiTbSb: a first principles study
    Sandeep
    Ghimire, M. P.
    Deka, D.
    Rai, D. P.
    Shankar, A.
    Thapa, R. K.
    INDIAN JOURNAL OF PHYSICS, 2012, 86 (04) : 301 - 305
  • [25] Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: A first-principles study
    Firdous, Faiza
    Qaid, Saif M. H.
    Aldwayyan, Abdullah S.
    Ahmed, Abdullah Ahmed Ali
    Munir, Junaid
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2024, 611
  • [26] Magnetic and electronic properties of half-metallic NiTbSb: a first principles study
    M. P. Sandeep
    D. Ghimire
    D. P. Deka
    A. Rai
    R. K. Shankar
    Indian Journal of Physics, 2012, 86 : 301 - 305
  • [27] Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction
    Wang, Xiaotian
    Cheng, Zhenxiang
    Jin, Yaoxiang
    Wu, Yang
    Dai, Xuefang
    Liu, Guodong
    JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 734 : 329 - 341
  • [28] First principles insight into physical properties of CaX2O4 (X = In, Gd) spinels for optical and spintronic applications
    Hafsa
    Ishfaq, Mudassir
    Aldaghfag, Shatha A.
    Yaseen, Muhammad
    Nasarullah
    Younis, Umer
    Neffati, R.
    JOURNAL OF SOLID STATE CHEMISTRY, 2023, 322
  • [29] First principles insight into the structural, electronic, optical and thermodynamic properties of CsPb2Br5 compound
    Hoat, D. M.
    Naseri, Mosayeb
    Ponce-Perez, R.
    Rivas-Silva, J. F.
    Cocoletzi, Gregorio H.
    CHEMICAL PHYSICS, 2020, 533