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Mar 20 – 23, 2023
Campus Garching
Europe/Berlin timezone

Symmetry and anisotropic properties of β-PbO2 studied by DFT as well as SR and neutron diffraction

Mar 21, 2023, 4:00 PM
Yards 4 - 6 (Fakultät für Maschinenwesen)

Yards 4 - 6

Fakultät für Maschinenwesen

Board: TU-196
Poster Functional Materials Poster session TUESDAY


Radoslaw Przeniosło (Faculty of Physics, University of Warsaw)


The structural and electronic properties of the rutile-type oxide beta-PbO2 (plattnerite) are studied by neutron and synchrotron radiation powder diffraction and first-principles density functional theory (DFT) calculations~[1]. The motivation to study the electronic properties of beta-PbO2 gained some additional impact related to the possible existence of topologically nontrivial [2,3] semimetallic states. Both diffraction measurements and DFT calculations show that beta-PbO2 has a CaCl2-type orthorhombic structure (space group Pnnm) instead of the widely accepted beta-PbO2 rutile-type tetragonal structure (space group P42/mnm).

This symmetry lowering in beta-PbO2 is a robust effect observed at ambient pressure at temperatures between 100 and 400 K. The orthorhombic symmetry rules out the possibility of a semimetallic symmetry-protected state in beta-PbO2. Both diffraction measurements and DFT calculations show an anisotropy of thermal expansion, atomic vibrations and elastic constants of β-PbO2 along the [100] and [010] directions.

[1] P. Fabrykiewicz, R. Przeniosło, N. Gonzalez Szwacki, I. Sosnowska, E. Suard and F. Fauth, Phys. Rev. B103, 064109 (2021).
[2] M. Z. Hasan and C. L. Kane, Rev. Mod. Phys. 82, 3045 (2010).
[3] B. Peng, I. Bravic, J. L. MacManus-Driscoll, and B. Monserrat, Phys. Rev. B 100, 161101(R) (2019).

Primary author

Radoslaw Przeniosło (Faculty of Physics, University of Warsaw)


Dr Piotr Fabrykiewicz (Institute of Crystallography, RWTH Aachen University, Germany and Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany) Dr Nevill Gonzalez Szwacki (Faculty of Physics, University of Warsaw) Prof. Izabela Sosnowska (Faculty of Physics, University of Warsaw) Dr Emmanuelle Suard (Institut Laue Langevin) Dr Francois Fauth (ALBA-CELLS)

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