Crystal structure and electronic structure of CePt2In7

Area of Science:

• Condensed Matter Physics
• Crystallography
• Materials Science

Background:

• The superconductor CePt2In7 has a layered crystal structure.
• Previous structural models presented discrepancies regarding atomic disorder and resistivity.

Purpose of the Study:

• To refine and correct the crystal structure of CePt2In7 using single crystal X-ray diffraction.
• To resolve inconsistencies between the previous structural model and experimental observations.
• To investigate the electronic band structure and energetic stability of the corrected structure.

Main Methods:

• Single crystal X-ray diffraction for structural refinement.
• Band structure calculations.
• Density Functional Theory (DFT) for energy calculations.

Main Results:

• A corrected crystal structure for CePt2In7 was determined, showing altered Pt-In stacking along the c-direction.
• All atomic sites were found to be fully occupied, with no evidence of atom site mixing.
• Band structure calculations indicated three more 3D bands at the Fermi level compared to previous models.
• DFT calculations confirmed the significantly lower energy of the corrected structure.

Conclusions:

• The corrected crystal structure of CePt2In7 provides a more accurate representation of the material.
• The absence of atomic disorder resolves the discrepancy with the observed high resistivity ratio.
• The revised electronic structure and energetic stability offer new insights into the superconducting properties of CePt2In7.