SNIC SUPR
Computational search for new Dirac materials among antiperovskite compounds
Dnr:

SNIC 2019/6-21

Type:

SNIC Small Compute

Principal Investigator:

Anna Pertsova

Affiliation:

NORDITA

Start Date:

2019-04-15

End Date:

2020-05-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

In this work, we perform a computational search for three-dimensional (3D) Dirac materials in the class of inverse perovskites (antiperovskites). Our main focus is on the scarcely studied group of lanthanide antiperovskites containing heavy f-electron elements in the cation position. There is no photoemission data available yet for these materials, and some compounds have not been synthesized to date. We will calculate electronic structures across lanthanide antiperovskite series, using density functional theory which accounts for spin-orbit coupling and strong correlations (Wien2k ab initio package, DFT+U method). In addition to hosting potential 3D Dirac states, most of the investigated materials possess a finite magnetic moment due to unpaired electrons in the 4f shell. This offers intriguing possibilities of combining magnetism and Dirac materials physics in pristine materials without doping or proximity effects.