Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session X43: Electronic, Magnetic, and Structural Properties of Nickelates
8:00 AM–11:00 AM,
Friday, March 19, 2021
Sponsoring
Unit:
DCMP
Chair: Trinanjan Datta, Augusta University
Abstract: X43.00013 : Oxygen vacancy induced site-selective Mott transition in LaNiO3*
10:24 AM–10:36 AM
Live
Presenter:
Xingyu Liao
(University of Illinois at Chicago)
Authors:
Xingyu Liao
(University of Illinois at Chicago)
Vijay Ramdin Singh
(University of Illinois at Chicago)
Hyowon Park
(University of Illinois at Chicago)
LaNiO2.5 exhibits a paramagnetic insulating phase, also stabilizing an antiferromagnetic state below T ~ 152K.
Here we study the electronic structure of LaNiO3-x using first-principles.
We find that LaNiO2.5 stabilizes a vacancy-ordered structure with an insulating ground state and the nature of the insulating phase is a ``site-selective" paramagnetic Mott state as obtained using density functional theory plus dynamical mean field theory (DFT+DMFT).
The Ni octahedron site develops a Mott insulating state with strong correlations as the Ni eg orbital is half-filled while the Ni square-planar site with apical oxygen vacancies becomes a band insulator.
Our DFT+DMFT density of states explains that the peak splitting of unoccupied states in LaNiO3-x measured by the experimental X-ray absorption spectra originates from two nonequivalent Ni ions in the vacancy-ordered structure.
*X. Liao and H. Park are supported by the US DOE. The part of this work related to the vacancy formation energy calculation is supported by ACS-PRF grant 60617. V. Singh is supported by the NSF SI2-SSE Grant 1740112. Argonne National Laboratory provided computational source for DMFT calculations.
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