Materials design of dynamically stable <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msup><mml:mi>d</mml:mi><mml:mn>9</mml:mn></mml:msup></mml:math> layered nickelates
Motoaki Hirayama, Terumasa Tadano, Yusuke Nomura, Ryotaro Arita
Abstract
Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate ${\mathrm{NdNiO}}_{2}$, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-${T}_{c}$ cuprates than ${\mathrm{NdNiO}}_{2}$. While the Ni $3d$ orbitals are self-doped from the ${d}^{9}$ configuration in ${\mathrm{NdNiO}}_{2}$ and the Nd-layer states form Fermi pockets, we find more than ten promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly correlated regime. We also investigate the possibility of palladate analogs of high-${T}_{c}$ cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification.