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

Bulletin of materials science

G MURTAZA⁵  NAEEM ULLAH³  MAZHAR ULLAH⁵  UMAIR KHAN¹  M MUZAMMIL⁵  R KHENATA⁴  SHAHID M RAMAY⁶  MALIKA RANI² 

[1] Department of Physics, Hazara University, Mansehra, KPK 21300, Pakistan$$Department of Physics, Hazara University, Mansehra, KPK 21300, PakistanDepartment of Physics, Hazara University, Mansehra, KPK 21300, Pakistan$$;Department of Physics, The Women University Multan, Multan 60000, Pakistan$$Department of Physics, The Women University Multan, Multan 60000, PakistanDepartment of Physics, The Women University Multan, Multan 60000, Pakistan$$;Department of Physics, G. D. C. Darra Adam Khel, F. R. Kohat, KPK 26000, Pakistan$$Department of Physics, G. D. C. Darra Adam Khel, F. R. Kohat, KPK 26000, PakistanDepartment of Physics, G. D. C. Darra Adam Khel, F. R. Kohat, KPK 26000, Pakistan$$;LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Mascara 29000, Algeria$$LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Mascara 29000, AlgeriaLPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Mascara 29000, Algeria$$;Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25000, Pakistan$$Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25000, PakistanMaterials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25000, Pakistan$$;Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia$$Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaPhysics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia$$

关键词: Bi-alkali antimondies;    elastic constants;    electronic band structure;    optical properties.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na$_2$KSb, Na$_2$RbSb, Na$_2$CsSb, K$_2$RbSb, K$_2$CsSb and Rb$_2$CsSb) 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 Na$_2$KSb, K$_2$RbSb, K$_2$CsSb and Rb$_2$CsSb 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.

【 授权许可】

Unknown