Electronic structure of nickelate superconductor NdNiO2Hx ( x=0 , 0.25, 0.5) under different strains

Physical Review Materials, Год журнала: 2024, Номер 8(6)

Опубликована: Июнь 11, 2024

The discovery of superconductivity in infinite-layer nickelates has drawn considerable attention and boosted numerous theoretical experimental studies. Here, combining density functional theory Wannier function calculations, we study the electronic structure nickelate $\mathrm{NdNi}{\mathrm{O}}_{2}{\mathrm{H}}_{x}$ ($x=0$, 0.25, 0.5) (NNOH) under five different in-plane strains. We unveil that, with H introduced, orbital occupation Ni $3{d}_{{x}^{2}\text{\ensuremath{-}}{y}^{2}}$ increases, accompanied by shift band toward lower energy constant strain. Meanwhile, $1s$ hybridizes forms a bonding-antibonding state $3{d}_{{z}^{2}}$ orbital, reducing which results decreased filling $3d$ orbital. By contrast, strain negligible influences on ${e}_{g}$ polarization. As concentration contribution itinerant interstitial $s$ (IIS) to near Fermi level gradually decreases disappears at $x=0.5$ due doped obliterating IIS band. In addition, compressive applied, bandwidth consistent calculated stronger effective nearest-neighboring hopping. find that impact projected orbitals states is slight. Also, Sr (0--20%) Hubbard $U$ parameter properties NNO without are explored found not change main conclusions.

Язык: Английский

Formation of unusual oxygen vacancy chains in nickelate La3Ni2O7

Physical review. B./Physical review. B, Год журнала: 2024, Номер 110(20)

Опубликована: Ноя. 12, 2024