Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap

Stephan Lany, Qihang Liu, Qiushi Yao, Z. Kelly, C. Pasco, T. McQueen, Alex Zunger

Research output: Contribution to journalArticlepeer-review

23 Scopus Citations

Abstract

Carrier doping of quantum spin liquids is a long-proposed route to the emergence of high-temperature superconductivity. Electrochemical intercalation in kagome hydroxyl halide materials shows that samples remain insulating across a wide range of electron counts. Here we demonstrate through first-principles density-functional calculations, corrected for self-interaction, the mechanism by which electrons remain localized in various Zn-Cu hydroxyl halides, independent of the chemical identity of the dopant - the formation of polaronic states with attendant lattice displacements and a dramatic narrowing of bandwidth upon electron addition. The same theoretical method applied to electron doping in cuprate Nd2CuO4 correctly produces a metallic state when the initially formed polaron dissolves into an extended state. Our general findings explain the insulating behavior in a wide range of "doped" quantum magnets and demonstrate that new quantum spin liquid host materials are needed to realize metallicity borne of a spin liquid.

Original languageAmerican English
Article numberArticle No. 186402
Number of pages6
JournalPhysical Review Letters
Volume121
Issue number18
DOIs
StatePublished - 30 Oct 2018

Bibliographical note

Publisher Copyright:
© 2018 American Physical Society.

NREL Publication Number

  • NREL/JA-5K00-72735

Keywords

  • density functional theory
  • quantum material

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