中国物理B ›› 2017, Vol. 26 ›› Issue (1): 17303-017303.doi: 10.1088/1674-1056/26/1/017303

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study of structural, electronic, and optical properties of cubic InAsxNyP1-x-y triangular quaternary alloys

I Hattabi, A Abdiche, F Soyalp, R Moussa, R Riane, K Hadji, S Bin-Omran, R Khenata   

  1. 1. Laboratoire synthése et Catalyse, Ibn Khaldoun Universitéof Tiaret, Tiaret 14000, Algeria;
    2. Laboratoire de Physique Quantique et de Modélisation Mathématique(LPQ3M), Département de Technologie, Universitéde Mascara, Mascara 29000, Algeria;
    3. Department of Physics, Faculty of Education, YüzüncüYil University, 65080 Van, Turkey;
    4. Science and Technology Département Ibn Khaldoun Universitéde Tiaret, Tiaret 14000, Algeria;
    5. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
  • 收稿日期:2016-07-15 修回日期:2016-09-29 出版日期:2017-01-05 发布日期:2017-01-05
  • 通讯作者: A Abdiche, R Khenata E-mail:abdiche_a@yahoo.fr;khenatarabah@yahoo.fr
  • 基金资助:
    Project supported by the Deanship of Scientific Research at King Saud University Group (Grant No. PRG-1437-39).

First-principles study of structural, electronic, and optical properties of cubic InAsxNyP1-x-y triangular quaternary alloys

I Hattabi1, A Abdiche2,4, F Soyalp3, R Moussa4, R Riane4, K Hadji4, S Bin-Omran5, R Khenata2   

  1. 1. Laboratoire synthése et Catalyse, Ibn Khaldoun Universitéof Tiaret, Tiaret 14000, Algeria;
    2. Laboratoire de Physique Quantique et de Modélisation Mathématique(LPQ3M), Département de Technologie, Universitéde Mascara, Mascara 29000, Algeria;
    3. Department of Physics, Faculty of Education, YüzüncüYil University, 65080 Van, Turkey;
    4. Science and Technology Département Ibn Khaldoun Universitéde Tiaret, Tiaret 14000, Algeria;
    5. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
  • Received:2016-07-15 Revised:2016-09-29 Online:2017-01-05 Published:2017-01-05
  • Contact: A Abdiche, R Khenata E-mail:abdiche_a@yahoo.fr;khenatarabah@yahoo.fr
  • Supported by:
    Project supported by the Deanship of Scientific Research at King Saud University Group (Grant No. PRG-1437-39).

摘要: In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach (LDA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approximations were used to calculate the band structure. Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found. Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.

关键词: density functional theory, full potential linearized augmented plane wave, Tran-Blaha modified Becke-Johnson approximations, InAsxNyP1-x-y

Abstract: In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach (LDA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approximations were used to calculate the band structure. Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found. Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.

Key words: density functional theory, full potential linearized augmented plane wave, Tran-Blaha modified Becke-Johnson approximations, InAsxNyP1-x-y

中图分类号:  (Ab initio calculations)

  • 31.15.A-
64.70.kd (Metals and alloys) 64.70.kg (Semiconductors)