Electronic band structure, Fermi surface, and elastic properties of new 4.2K superconductor SrPtAs from first-principles calculations

TL;DR

This study uses first-principles calculations to analyze the electronic structure, Fermi surface, and elastic properties of the newly discovered 4.2K superconductor SrPtAs, providing fundamental insights into its physical characteristics.

Contribution

It presents the first detailed computational analysis of SrPtAs's structural, electronic, and elastic properties, comparing it with related superconductors.

Findings

Optimized structural parameters obtained for SrPtAs.

Electronic band structure and Fermi surface characterized.

Elastic constants and moduli calculated and analyzed.

Abstract

The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural parameters, electronic bands, Fermi surface, total and partial densities of states, inter-atomic bonding picture, independent elastic constants, bulk and shear moduli for SrPtAs were obtained for the first time and analyzed in comparison with the related layered superconductor SrPt2As2.