Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G63: Metal-Insulator Transitions: Theory and Experiment
11:30 AM–2:18 PM,
Tuesday, March 15, 2022
Room: Hyatt Regency Hotel -Grant Park A
Sponsoring
Unit:
DCMP
Chair: Tarapada Sarkar, University of Maryland
Abstract: G63.00003 : Insulator-to-metal transition in Bi2Ru2O7 pyrochlores: role of the uncorrelated Bi off-centering*
11:54 AM–12:06 PM
Presenter:
Danilo Puggioni
(Northwestern University)
Authors:
Danilo Puggioni
(Northwestern University)
Geneva Laurita
(Bates College)
Ram Seshadri
(University of California, Santa Barbara)
James M Rondinelli
(Northwestern University)
Here, using density functional theory calculations, we investigate the IMT in the oxide pyrochlore Bi2Ru2O7. Our results suggest the combination of primary and secondary (due to size) electronic effects of the lone pair-driven incoherent cation displacements are responsible for the metallic state of pyrochlores with Bi substitution.
*Support from Army Research Office under grant no. W911NF-15-1-0017.
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