1. High-density electron doping of SmNiO3 from first principles
- Author
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Michele Kotiuga and Karin M. Rabe
- Subjects
Condensed Matter - Materials Science ,Materials science ,Condensed Matter - Mesoscale and Nanoscale Physics ,Physics and Astronomy (miscellaneous) ,Condensed matter physics ,Doping ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,Fermi energy ,02 engineering and technology ,Electron ,Electronic structure ,021001 nanoscience & nanotechnology ,01 natural sciences ,Mott transition ,Ion ,Mesoscale and Nanoscale Physics (cond-mat.mes-hall) ,0103 physical sciences ,Density of states ,Condensed Matter::Strongly Correlated Electrons ,General Materials Science ,Density functional theory ,010306 general physics ,0210 nano-technology - Abstract
Recent experimental work has realized a new insulating state of samarium nickelate $({\mathrm{SmNiO}}_{3})$, accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional theory $(\mathrm{DFT})+U$ method to study the effect of added electrons on the crystal and electronic structure of ${\mathrm{SmNiO}}_{3}$. First, we track the changes in the crystal and electronic structure with added electrons compensated by a uniform positive background charge at concentrations of $\frac{1}{4}$, $\frac{1}{2}$, $\frac{3}{4}$, and 1 electrons per Ni. The change in electron concentration does not rigidly shift the Fermi energy; rather, the added electrons localize on ${\mathrm{NiO}}_{6}$ octahedra causing an on-site Mott transition and a change in the density of states resulting in a large gap between the occupied and unoccupied Ni ${e}_{g}$ orbitals at full doping. This evolution of the density of states is essentially unchanged when the added electrons are introduced by doping with interstitial H or Li ions.
- Published
- 2019
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