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Title: Estimate bond angle dependence of superconducting transition temperature in NaFeAs with the first principle methods
Authors: Sun, T
Huang, H 
Peng, B
Zheng, R
Lam, CH 
Tang, T
Wang, Y 
Keywords: NaFeAs
Bond angle
Transition temperature
Issue Date: 2016
Publisher: Pergamon Press
Source: Solid state communications, 2016, v. 246, p. 12-16 How to cite?
Journal: Solid state communications 
Abstract: The change of superconducting transition temperature (Tc) with bond angle in iron-pnictides was investigated by first-principles calculation based on density functional theory. A Green's function method was adopted to estimate the maximum eigenvalue of Eliashberg equation (an indicator of Tc) for NaFeAs with different bond angles. Through calculations the band structure of NaFeAs was obtained. It was found that hole pockets could form at the center of the first Brillion zone in the band structure, which confirmed the existence of superconductivity in NaFeAs. The upper limit of the Fe-As-Fe bond angle for superconductivity was found to be 121° and the highest Tc would occur at the angle of 108°.
ISSN: 0038-1098
EISSN: 1879-2766
DOI: 10.1016/j.ssc.2016.07.014
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