Theoretical examination of electron–phonon interaction and superconductivity in the hexagonal pnictide SrPtAs

Abstract

We have calculated the structural and electronic properties of SrPtAs in a hexagonal KZnAs-type of crystal structure using a generalized gradient approximation of the density functional theory and the ab initio planewave pseudopotential method. These results are used to further calculate the phonon dispersions curves and the phonon density of states using a linear response approach based on the density functional theory. Using the electronic and phonon results, the electron–phonon coupling is computed to be of the intermediate strength of 0.78. In large part, this is contributed by the phonon modes dominated by the vibrations of Pt and As atoms. The superconducting critical temperature is estimated to be 1.9 K, in good accord with its experimental value of 2.4 K.

Keywords:

• density-functional theory
• ab initio
• electronic properties
• electronic density of states
• phonons
• superconductivity

Acknowledgement

The calculations were performed using the Intel Nehalem (i7) cluster (ceres) at the University of Exeter.