The Mott transition in the 5d¹ compound Ba₂NaOsO₆: a DFT+DMFT study with PAW spinor projectors

Author(s)

Dario Fiore Mosca, Hermann Schnait, Lorenzo Celiberti, Markus Aichhorn, Cesare Franchini

Abstract

Spin–orbit coupling has been reported to be responsible for the insulating nature of the 5d

¹ osmate double perovskite Ba

₂NaOsO

₆ (BNOO). However, whether spin–orbit coupling indeed drives the metal-to-insulator transition (MIT) in this compound is an open question. In this work we investigate the impact of relativistic effects on the electronic properties of BNOO via density functional theory plus dynamical mean-field theory calculations in the paramagnetic regime, where the insulating phase is experimentally observed. The correlated subspace is modeled with spinor projectors of the projector augmented wave method (PAW) employed in the Vienna Ab Initio Simulation Package (VASP), suitably interfaced with the TRIQS package. The inclusion of PAW spinor projectors in TRIQS enables the treatment of spin–orbit coupling effects fully ab-initio within the dynamical mean-field theory framework. In the present work, we show that spin–orbit coupling, although assisting the MIT in BNOO, is not the main driving force for its gapped spectra, placing this material in the Mott insulator regime. Relativistic effects primarily impact the correlated states’ character, excitations, and magnetic ground-state properties.

Organisation(s)

Computational Materials Physics

External organisation(s)

Technische Universität Graz, University of Bologna, Institut Polytechnique de Paris, Collège de France

Journal

Computational Materials Science

Volume

233

No. of pages

6

ISSN

0927-0256

DOI

https://doi.org/10.1016/j.commatsci.2023.112764

Publication date

03-2023

Peer reviewed

Yes

Austrian Fields of Science 2012

103009 Solid state physics

Keywords

ASJC Scopus subject areas

Mechanics of Materials, Computational Mathematics, Physics and Astronomy(all), Chemistry(all), Materials Science(all), Computer Science(all)

Portal url

https://ucrisportal.univie.ac.at/en/publications/the-mott-transition-in-the-5d1-compound-ba2naoso6-a-dftdmft-study-with-paw-spinor-projectors(7b9098a0-bbc9-45c8-90e6-d479f1027434).html