TY - JOUR
T1 - Many-body electronic structure of d9-δ layered nickelates
AU - Labollita, Harrison
AU - Jung, Myung Chul
AU - Botana, Antia S.
N1 - Publisher Copyright:
© 2022 American Physical Society.
PY - 2022/9/15
Y1 - 2022/9/15
N2 - The recent observation of superconductivity in an infinite-layer and quintuple-layer nickelate within the same Rn+1NinO2n+2 series (R = rare-earth, n=2-∞, with n indicating the number of NiO2 layers along the c axis), unlocks their potential to embody a whole family of unconventional superconductors. Here, we systematically investigate the many-body electronic structure of the layered nickelates (with n=2-6,∞) within a density-functional theory plus dynamical mean-field theory framework and contrast it with that of the known superconducting members of the series and with the cuprates. We find that many features of the electronic structure are common to the entire nickelate series, namely, strongly correlated Ni-dx2-y2 orbitals that dominate the low-energy physics, mixed Mott-Hubbard/charge-transfer characteristics, and R(5d) orbitals acting as charge reservoirs. Interestingly, we uncover that the electronic structure of the layered nickelates is highly tunable as the dimensionality changes from quasi-two-dimensional to three-dimensional as n→∞. Specifically, we identify the tunable electronic features to be: the charge-transfer energy, presence of R(5d) states around the Fermi level, and the strength of electronic correlations.
AB - The recent observation of superconductivity in an infinite-layer and quintuple-layer nickelate within the same Rn+1NinO2n+2 series (R = rare-earth, n=2-∞, with n indicating the number of NiO2 layers along the c axis), unlocks their potential to embody a whole family of unconventional superconductors. Here, we systematically investigate the many-body electronic structure of the layered nickelates (with n=2-6,∞) within a density-functional theory plus dynamical mean-field theory framework and contrast it with that of the known superconducting members of the series and with the cuprates. We find that many features of the electronic structure are common to the entire nickelate series, namely, strongly correlated Ni-dx2-y2 orbitals that dominate the low-energy physics, mixed Mott-Hubbard/charge-transfer characteristics, and R(5d) orbitals acting as charge reservoirs. Interestingly, we uncover that the electronic structure of the layered nickelates is highly tunable as the dimensionality changes from quasi-two-dimensional to three-dimensional as n→∞. Specifically, we identify the tunable electronic features to be: the charge-transfer energy, presence of R(5d) states around the Fermi level, and the strength of electronic correlations.
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U2 - 10.1103/PhysRevB.106.115132
DO - 10.1103/PhysRevB.106.115132
M3 - Article
AN - SCOPUS:85139445923
SN - 2469-9950
VL - 106
JO - Physical Review B
JF - Physical Review B
IS - 11
M1 - 115132
ER -