Unraveling the ground-state structure of BaZrO3 by neutron scattering experiments and first-principle calculations
Journal article, 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.




Chemical structure



Adrien Perrichon

Chalmers, Chemistry and Chemical Engineering, Energy and Material

Erik Jedvik Granhed

Chalmers, Physics, Materials and Surface Theory

Giovanni Romanelli

ISIS-STFC Neutron Scattering Facility

Andrea Piovano

Institut Laue-Langevin

Anders Lindman

Chalmers, Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Göran Wahnström

Chalmers, Physics, Condensed Matter and Materials Theory

Maths Karlsson

Chalmers, Chemistry and Chemical Engineering, Energy and Material

Chemistry of Materials

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

Vol. 32 7 2824-2835

Subject Categories

Inorganic Chemistry

Theoretical Chemistry

Chemical Sciences

Condensed Matter Physics

Areas of Advance


Materials Science


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)



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