Unraveling the ground-state structure of BaZrO3 by neutron scattering experiments and first-principle calculations
Artikel i vetenskaplig tidskrift, 2020

The all-inorganic perovskite barium zirconate, BaZrO3, is a widely used material in a range of different technological applications. However, fundamental questions surrounding the crystal structure of BaZrO3, especially in regard to its ground-state structure, remain. While diffraction techniques indicate a cubic structure all the way down to T = 0 K, several first-principles phonon calculation studies based on density functional theory indicate an imaginary (unstable) phonon mode due to the appearance of an antiferrodistortive transition associated with rigid rotations of ZrO6 octahedra. The first-principles calculations are highly sensitive to the choice of exchange-correlation functional and, using six well-established functional approximations, we show that a correct description about the ground-state structure of BaZrO3 requires the use of hybrid functionals. The ground-state structure of BaZrO3 is found to be cubic, which is corroborated by experimental results obtained from neutron powder diffraction, inelastic neutron scattering, and neutron Compton scattering experiments.

Scattering

Phonons

Chemical structure

Energy

Oxygen

Författare

Adrien Perrichon

Chalmers, Kemi och kemiteknik, Energi och material, Oorganisk miljökemi 2

Erik Jedvik Granhed

Chalmers, Fysik, Material- och ytteori

Giovanni Romanelli

ISIS-STFC Neutron Scattering Facility

Andrea Piovano

Institut Laue-Langevin

Anders Lindman

Chalmers, Fysik, Material- och ytteori

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Göran Wahnström

Chalmers, Fysik, Kondenserad materie- och materialteori

Maths Karlsson

Chalmers, Kemi och kemiteknik, Energi och material, Oorganisk miljökemi 2

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 32 7 2824-2835

Ämneskategorier

Oorganisk kemi

Teoretisk kemi

Kemi

Den kondenserade materiens fysik

Styrkeområden

Energi

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/acs.chemmater.9b04437

Mer information

Senast uppdaterat

2020-10-12