First-principles studies of the role of stoichiometry on electronic structure of BaBi<sub>1-x</sub>Pb<sub>x</sub>O<sub>3</sub>

ORAL

Abstract

BaBi1-xPbxO3 has been extensively studied for decades for its intriguing electronic properties including superconductivity, charge density waves, large topological gaps, and metal-to-insulator transitions. However, a thorough investigation of Bi and Pb site energetics and local structure, and associated electronic structure, of this compound for different x is lacking. Using density functional theory-based methods, we compute the electronic structure and spin-dependent properties of low-energy arrangements of Bi and Pb, relating local distortions, nominal oxidation state, and presence of disproportionation to the nature of the band structure and the orbital character near the Fermi energy. We discuss the implications of our calculations on how the concentration, arrangement, and nature of the Bi and Pb sites affect BaBi1-xPbxO3 transport properties.

*This work is supported by the Department of Energy; computational resources provided by NERSC.

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Presenters

  • Sijia Ke

    • University of California, Berkeley

Authors

  • Sijia Ke

    • University of California, Berkeley

  • Jonah B Haber

    • University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano