中国物理B ›› 2018, Vol. 27 ›› Issue (4): 47102-047102.doi: 10.1088/1674-1056/27/4/047102

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

The effect of replacing pnictogen elements on the physical properties of SrMg2X2 (X=N, P, As, Sb, Bi) Zintl compounds

G Murtaza, Abdul Ahad Khan, M Yaseen, A Laref, Naeem Ullah, Inayat ur Rahman   

  1. 1. Materials Modelling Labortary, Department of Physics, Islamia College University, Peshawar, Pakistan;
    2. Department of Physics, University of the Peshawar, KP, Pakistan;
    3. Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan;
    4. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, King Saudi Arabia;
    5. Department of Physics, City University of Hong Kong, Hong Kong 999077, China
  • 收稿日期:2017-12-13 修回日期:2018-01-17 出版日期:2018-04-05 发布日期:2018-04-05
  • 通讯作者: G Murtaza E-mail:murtaza@icp.edu.pk
  • 基金资助:
    Project supported by a grant from the "Research Center of Female Scientific and Medical Colleges", the Deanship of Scientific Research, King Saud University. Yaseen M is thankful to Higher Education Commission (HEC), Pakistan for funding (Grant No. 6410/Punjab/NRPU/R&D/HEC/2016), and also this study is made possible by the support of the United States Government and the American people through the United States Agency for International Development (USAID). The contents are the sole responsibility of National University of Sciences and Technology and do not necessarily reflect the views of USAID or the United States Government.

The effect of replacing pnictogen elements on the physical properties of SrMg2X2 (X=N, P, As, Sb, Bi) Zintl compounds

G Murtaza1, Abdul Ahad Khan2, M Yaseen3, A Laref4, Naeem Ullah5, Inayat ur Rahman1   

  1. 1. Materials Modelling Labortary, Department of Physics, Islamia College University, Peshawar, Pakistan;
    2. Department of Physics, University of the Peshawar, KP, Pakistan;
    3. Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan;
    4. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, King Saudi Arabia;
    5. Department of Physics, City University of Hong Kong, Hong Kong 999077, China
  • Received:2017-12-13 Revised:2018-01-17 Online:2018-04-05 Published:2018-04-05
  • Contact: G Murtaza E-mail:murtaza@icp.edu.pk
  • Supported by:
    Project supported by a grant from the "Research Center of Female Scientific and Medical Colleges", the Deanship of Scientific Research, King Saud University. Yaseen M is thankful to Higher Education Commission (HEC), Pakistan for funding (Grant No. 6410/Punjab/NRPU/R&D/HEC/2016), and also this study is made possible by the support of the United States Government and the American people through the United States Agency for International Development (USAID). The contents are the sole responsibility of National University of Sciences and Technology and do not necessarily reflect the views of USAID or the United States Government.

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摘要： The effect of replacing the anion from N to Bi down the group in the periodic table is investigated on SrMg2X2 (X=N, P, As, Sb, Bi). A full potential linearized augmented plane wave plus local orbitals method is used along with different exchange-correlation potentials to obtain the lattice constants, phonons, electronic, and optical properties of the SrMg2X2 (X=N, P, As, Sb, Bi) Zintl compounds. A good agreement is achieved and our calculations are validated by previous experimental and theoretical data. All compounds have shown stable dynamical behavior with gamma centered longitudinal response having no imaginary frequencies. Electronic band structures reveal the semiconducting nature of the compounds. The Pnictogen (X)-p state contributed mainly in the valence band and the Sr-d state forms the conduction of the compounds. Relative charge transfer and low overlapping of the atomic densities indicates the preferable ionic bonding character of these materials. In the optical properties, real and imaginary parts of dielectric function, complex refractive index, birefringence, reflectivity, and optical conductivity are calculated. These compounds can be utilized in the optical and optoelectronic devices.

关键词: Zintl compounds, band structure, optical response

Abstract: The effect of replacing the anion from N to Bi down the group in the periodic table is investigated on SrMg2X2 (X=N, P, As, Sb, Bi). A full potential linearized augmented plane wave plus local orbitals method is used along with different exchange-correlation potentials to obtain the lattice constants, phonons, electronic, and optical properties of the SrMg2X2 (X=N, P, As, Sb, Bi) Zintl compounds. A good agreement is achieved and our calculations are validated by previous experimental and theoretical data. All compounds have shown stable dynamical behavior with gamma centered longitudinal response having no imaginary frequencies. Electronic band structures reveal the semiconducting nature of the compounds. The Pnictogen (X)-p state contributed mainly in the valence band and the Sr-d state forms the conduction of the compounds. Relative charge transfer and low overlapping of the atomic densities indicates the preferable ionic bonding character of these materials. In the optical properties, real and imaginary parts of dielectric function, complex refractive index, birefringence, reflectivity, and optical conductivity are calculated. These compounds can be utilized in the optical and optoelectronic devices.

Key words: Zintl compounds, band structure, optical response

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
73.20.At (Surface states, band structure, electron density of states) 74.25.Gz (Optical properties)