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: X43.00011 : What drives the charge ordering in the rare-earth nickelates?
10:00 AM–10:12 AM
Live
Presenter:
Priya Mahadevan
(S N Bose National Center for Basic Science)
Authors:
Priya Mahadevan
(S N Bose National Center for Basic Science)
Sagar Sarkar
(S N Bose National Center for Basic Science)
Basudeb Mandal
(S N Bose National Center for Basic Science)
Shishir Pandey
(S N Bose National Center for Basic Science)
Cesare Franchini
(Faculty of Physics and Center for Computational Materials Science, University of Vienna)
Andrew Millis
(Department of Physics, Columbia University)
Dipankar Das Sarma
(Solid State and Structural Chemistry Unit, Indian Institute of Science)
We have explored the origin of the charge ordering by using an ab-initio approach to introduce an additional potential on the Ni d states, and thereby vary the effective charge transfer energy for the electron between the Ni and oxygen sites. The changes on the structure as well as the electronic structure are examined. We identify the regime in which the system is charge ordered, and when it is not. This enables us to address the question of what drives the charge ordering, as well as explain why it is not ubiquitous among a larger class of systems beyond the nickelates.
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