Electron-phonon interaction and superconducting behaviour of ZrB and HfB: A first principle study

International Conference on Advances in Materials and Manufacturing Applications 2017

Shrivastava, D.^1 ; Pawar, H.^1 ; Acharya, N.^1 ; Sanyal, S.P.^1

Department of Physics, Barkatullah University, Bhopal

462026, India^1

关键词: Electron-phonon coupling constant;    Electronic band structure;    Experimental values;    First-principle study;    First-principles schemes;    Phonon frequencies;    Plane-wave pseudopotential method;    Superconducting properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/310/1/012023/pdf
DOI  :  10.1088/1757-899X/310/1/012023

来源: IOP

【 摘 要 】

The electronic, phonon and superconducting properties for ZrB and HfB in cubic NaCl phase have been studied by using a first principles scheme, based on the application of the plane-wave pseudopotential method, density functional theory, and a linear response technique. The electronic band structure and density of states show metallic behaviour of ZrB and HfB. Positive phonon frequencies confirm the stability of these compounds in cubic NaCl phase. The detailed discussion of superconductivity is given in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ) and superconducting transition temperature (TC). The calculated superconducting transition temperatures are 3.42 K and 2.97 K for ZrB and HfB respectively which are in good agreement with their experimental values of 3.4 K and 3.1 K.