Electronic structure of NdNiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si27.svg" display="inline" id="d1e451"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> superconductor from ab initio density-functional-theory calculations

El-Moudny, S.; Lmouchter, Mohamed; Zidouh, Hamid

doi:10.1016/j.commatsci.2023.112082

Cited by 1 publication

(1 citation statement)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Superconductivity in nickelates also poses a challenge to the proposed explanations. Unlike conventional superconductivity, electron-phonon coupling had been ruled out from the superconducting mechanism of nickelate [ 15 , 20 , 21 , 22 ]. Instead, a large number of standpoints from different perspectives had been proposed.…”

Section: Introductionmentioning

confidence: 99%

Magnetic and Electronic Properties of Sr Doped Infinite-Layer NdNiO2 Supercell: A Screened Hybrid Density Functional Study

Qin

Jiang

et al. 2023

Molecules

View full text Add to dashboard Cite

To understand the influence of doping Sr atoms on the structural, magnetic, and electronic properties of the infinite-layer NdSrNiO2, we carried out the screened hybrid density functional study on the Nd9-nSrnNi9O18 (n = 0–2) unit cells. Geometries, substitution energies, magnetic moments, spin densities, atom- and lm-projected partial density of states (PDOS), spin-polarized band structures, and the average Bader charges were studied. It showed that the total magnetic moments of the Nd9Ni9O18 and Nd8SrNi9O18 unit cells are 37.4 and 24.9 emu g−1, respectively. They are decreased to 12.6 and 4.2 emu g−1 for the Nd7Sr2Ni9O18-Dia and Nd7Sr2Ni9O18-Par unit cells. The spin density distributions demonstrated that magnetic disordering of the Ni atoms results in the magnetism decrease. The spin-polarized band structures indicated that the symmetry of the spin-up and spin-down energy bands around the Fermi levels also influence the total magnetic moments. Atom- and lm-projected PDOS as well as the band structures revealed that Ni(dx2−y2) is the main orbital intersecting the Fermi level. As a whole, electrons of Sr atoms tend to locate locally and hybridize weakly with the O atoms. They primarily help to build the infinite-layer structures, and influence the electronic structure near the Fermi level indirectly.

show abstract