Structural, elastic, electronic and optical properties of bi-alkali antimonides

被引：0
作者：
G MURTAZA
MAZHAR ULLAH
NAEEM ULLAH
MALIKA RANI
M MUZAMMIL
R KHENATA
SHAHID M RAMAY
UMAIR KHAN
机构：
[1] Islamia College University,Materials Modeling Laboratory, Department of Physics
[2] G. D. C. Darra Adam Khel,Department of Physics
[3] The Women University Multan,Department of Physics
[4] University of Mascara,LPQ3M Laboratory, Faculty of Science and Technology
[5] King Saud University,Physics and Astronomy Department, College of Science
[6] Hazara University,Department of Physics
来源：
Bulletin of Materials Science | 2016年 / 39卷
关键词：
Bi-alkali antimondies; elastic constants; electronic band structure; optical properties.;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na2KSb, Na2RbSb, Na2CsSb, K2RbSb, K2CsSb and Rb2CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical properties of these compounds. The calculated structural parameters are found in good agreement with the available experimental and theoretical results. All the compounds are mechanically stable. The compounds Na2KSb, K2RbSb, K2CsSb and Rb2CsSb have direct bandgaps, in which chemical bonding among the cations and anions is mainly ionic. Furthermore, the optical properties of these compounds are described in detail in terms of the dielectric function, refractive index, reflectivity, optical conductivity and absorption coefficient.
引用
收藏
页码：1581 / 1591
页数：10
相关论文
共 78 条
  • [1] Ruiz-Osés M(2014)undefined APL Mater. 2 121101-undefined
  • [2] Schubert S(1958)undefined Phys. Rev. 112 114-undefined
  • [3] Attenkofer K(1959)undefined Phys. Rev. 115 1583-undefined
  • [4] Ben-Zvi I(1961)undefined J. Phys. Chem. Solids 22 365-undefined
  • [5] Liang X(1963)undefined Appl. Phys. Lett. 3 62-undefined
  • [6] Muller E(1965)undefined J. Phys. Chem. Solids 26 191-undefined
  • [7] Padmore H(1973)undefined Phys. Rev. B 7 4712-undefined
  • [8] Rao T(1978)undefined J. Appl. Phys. 49 4549-undefined
  • [9] Vecchione T(1992)undefined Thin Solid films 213 99-undefined
  • [10] Wong J Xie J(1994)undefined Vacuum 45 617-undefined
12345678