Ab initio Study of Oxygen Vacancies Across Structural Phases of La<sub>3</sub>Ni<sub>2</sub>O<sub>7</sub>

ORAL

Abstract

La3Ni2O7 has recently attracted significant attention as a strongly correlated nickelate that exhibits superconductivity and multiple pressure-induced structural phases. Oxygen vacancies strongly influence its electronic structure and lattice stability; however, their precise role in the properties of La3Ni2O7 diversity remains unclear. In this work, we systematically investigate oxygen vacancies at all symmetry-inequivalent oxygen sites across the experimentally reported low- (Amam) and high-pressure (Cmmm, F mmm, I4/mmm) phases of La3Ni2O7. We first perform DFT+U analyses to examine the magnetic ordering of these phases, followed by many-body Quantum Monte Carlo (QMC) calculations to quantify correlation-driven contributions to vacancy formation energies and their impact on the local electronic environment. Our initial DFT results indicate that La3Ni2O7 favors distinct antiferromagnetic orderings. The impact of Oxygen vacancies in the properties of La3Ni2O7 will be discussed.

*This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division.

Presenters

  • Abdul Ghaffar

    • Oak Ridge National Laboratory

Authors

  • Abdul Ghaffar

    • Oak Ridge National Laboratory
  • Kayahan Saritas

    • Oak Ridge National Laboratory
  • Fernando A Reboredo

    • Oak Ridge National Laboratory