Crystal structure and electronic structure of CePt2In7

TL;DR

This study corrects the crystal structure of CePt2In7, revealing a different stacking pattern and fully occupied atomic sites, which leads to more accurate electronic structure calculations and resolves previous discrepancies.

Contribution

The paper provides a revised crystal structure for CePt2In7 based on single crystal X-ray diffraction, improving understanding of its atomic arrangement and electronic properties.

Findings

Corrected crystal structure with different Pt-In stacking

Identification of three more three-dimensional bands at the Fermi level

Lower energy and more accurate electronic structure from DFT calculations

Abstract

We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material than was previously reported. In addition, all the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model The Ce-Pt distance and coordination is typical of that seen in all other reported Ce_nM_mIn_3n+2m compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more three dimensional than those previously proposed, and Density functional theory (DFT) calculations show that the new structure has a significantly lower energy.