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: X43.00010 : Structure and vibrations in rare-earth nickelates with nonempirical extended Hubbard functionals*
9:48 AM–10:00 AM
Live
Presenter:
Luca Binci
(Ecole Polytechnique Federale de Lausanne)
Authors:
Luca Binci
(Ecole Polytechnique Federale de Lausanne)
Michele Kotiuga
(Ecole Polytechnique Federale de Lausanne)
Iurii Timrov
(Ecole Polytechnique Federale de Lausanne)
Nicola Marzari
(Ecole Polytechnique Federale de Lausanne)
rare-earth nickelates RNiO3 (R = lanthanide), that exhibit a metal-insulator transition in which a strong interplay between electronic, structural and magnetic degrees of freedom takes place. In particular, a strong oxygen isotope effect was observed for R = Pr, Nd [1]. Motivated by these findings, we study the vibrational properties of the low-temperature phase of the praseodymium nickelate using extended (DFT+U+V) Hubbard functionals, to get more insight on the coupling between the structural and electronic degrees of freedom at the transition. Since also the Hubbard parameter are calculated from first principles [2], the approach is fully nonempirical.
[1] M. Medarde, P. Lacorre, K. Conder, F. Fauth, and A. Furrer, Phys. Rev. Lett. 80, 2397 (1998).
[2] Iurii Timrov, Nicola Marzari, and Matteo Cococcioni, Phys. Rev. B 98, 085127 (2018).
*SNSF NCCR MARVEL
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