Effective Hamiltonian for nickelate oxides
We derive the effective single-band Hamiltonian in the flat NiO 2 planes for nickelate
compounds Nd 1− x Sr x NiO 2. We implement the first-principles calculation to study …
compounds Nd 1− x Sr x NiO 2. We implement the first-principles calculation to study …
Exchange interactions and sensitivity of the Ni two-hole spin state to Hund's coupling in doped
Using the density-functional-based LDA+ U method and linear-response theory, we study
the magnetic exchange interactions of the superconductor Nd 1− x Sr x Ni O 2. Our …
the magnetic exchange interactions of the superconductor Nd 1− x Sr x Ni O 2. Our …
Comparative many-body study of and
We study the many-body electronic structure of the stoichiometric and electron-doped
trilayer nickelate Pr 4 Ni 3 O 8 in comparison to that of the stoichiometric and hole-doped …
trilayer nickelate Pr 4 Ni 3 O 8 in comparison to that of the stoichiometric and hole-doped …
Charge disproportionation without charge transfer in the rare-earth-element nickelates as a possible mechanism for the metal-insulator transition
We study a model for the metal-insulator (MI) transition in the rare-earth-element nickelates
R NiO 3, based upon a negative charge transfer energy and coupling to a rocksaltlike lattice …
R NiO 3, based upon a negative charge transfer energy and coupling to a rocksaltlike lattice …
Spin and charge ordering in self-doped Mott insulators
We have investigated possible spin and charge ordered states in 3 d transition-metal oxides
with small or negative charge-transfer energy, which can be regarded as self-doped Mott …
with small or negative charge-transfer energy, which can be regarded as self-doped Mott …
Multiorbital Processes Rule the Normal State
F Lechermann - Physical Review X, 2020 - APS
The predominant Ni-multiorbital nature of infinite-layer neodynium nickelate at stoichiometry
and with doping is revealed. We investigate the correlated electronic structure of NdNiO 2 at …
and with doping is revealed. We investigate the correlated electronic structure of NdNiO 2 at …
[HTML][HTML] Complete phase diagram of rare-earth nickelates from first-principles
The structural, electronic and magnetic properties of AM O3 perovskite oxides, where M is a
3 d transition metal, are highly sensitive to the geometry of the bonds between the metal-d …
3 d transition metal, are highly sensitive to the geometry of the bonds between the metal-d …
[HTML][HTML] A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
The discovery of unconventional superconductivity in hole doped NdNiO2, similar to
CaCuO2, has received enormous attention. However, different from CaCuO2, R NiO2 (R …
CaCuO2, has received enormous attention. However, different from CaCuO2, R NiO2 (R …
Covalency-driven unusual metal-insulator transition in nickelates
Electronic structures of metallic LaNiO 3 and insulating NdNiO 3 are investigated using
electron spectroscopies as well as band-structure and model-Hamiltonian calculations. It is …
electron spectroscopies as well as band-structure and model-Hamiltonian calculations. It is …
Neutron-diffraction study of R (R=La,Pr,Nd,Sm): Electronically induced structural changes across the metal-insulator transition
JL García-Muñoz, J Rodríguez-Carvajal, P Lacorre… - Physical review B, 1992 - APS
In the R NiO 3 series (R= La, Pr, Nd, Sm), the metal-insulator (MI) transition temperature
rises systematically as the size of the rare earth decreases and as the subsequent distortion …
rises systematically as the size of the rare earth decreases and as the subsequent distortion …