Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb₃AuGe₂In₃

Abstract

First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and . Calculations indicate that YbAuIn is an intermediate valent system with one Yb 4f state pinned to the Fermi level, while is closer to integer valency with all Yb 4f states occupied. Structural relaxations performed on LaAuIn and LuAuIn analogues reveal that expansion of the c-parameter in is attributable to larger size of the divalent Yb compared with intermediate valent Yb.

Keywords:

• Yb-intermetallics
• intermediate valency
• strongly correlated materials
• electronic structure

Acknowledgements

ZR would like to thank M. Chondroudi, M.G. Kanatzidis and S.D. Mahanti for valuable discussions regarding the electronic and magnetic properties of numerous Yb-containing intermetallics.

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

The computational work has been performed at NERSC, supported by the Office of Science of the US Department of Energy under [Contract No. DE-AC02-05CH11231].