Verification of the de Wolff hypothesis concerning the symmetry of β-MnO<sub>2</sub>

Fabrykiewicz, Piotr; Przeniosło, R.; Sosnowska, I.; Fauth, François; Oleszak, D.

doi:10.1107/s2053273319013408

Cited by 9 publications

(7 citation statements)

References 46 publications

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“…As we argue in this work, the change of symmetry from tetragonal to orthorhombic can provide a more accurate description of the properties of rutile TiO 2 . This paper is a continuation of earlier studies of a few other materials also ascribed to the rutile-type structure: β-MnO 2 , MnF 2 , and β-PbO 2 …”

Section: Introductionsupporting

confidence: 58%

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Gonzalez Szwacki,

Fabrykiewicz,

Sosnowska

et al. 2023

J. Phys. Chem. C

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The symmetry of the material is an important factor determining its properties. In this work, we demonstrate both experimentally and by numerical simulations that the actual symmetry of the rutile phase of TiO 2 is orthorhombic, described with space group Pnnm, in contrast to what it is commonly believed that rutile TiO 2 has a tetragonal symmetry, described with space group P4 2 /mnm. We present very precise first-principles calculations for the determination of the structural properties of rutile TiO 2 and highlight the relevance of using the revised regularized SCAN meta-GGA density functional for the interpretation and analysis of neutron and synchrotron radiation diffraction measurements. The lowering of the symmetry has a small but not negligible influence on the elastic, vibrational, and optical properties of rutile TiO 2 .

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Section: Introductionsupporting

confidence: 58%

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Gonzalez Szwacki,

Fabrykiewicz,

Sosnowska

et al. 2023

J. Phys. Chem. C

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“…Germane rutile-type transition-metal difluorides in the news include MnF 2 [22] and NiF 2 [23,24]. These compounds use motifs (1) and (2), respectively.…”

Section: Discussionmentioning

confidence: 99%

Magnetic properties of RuO2 and charge-magnetic interference in Bragg diffraction of circularly polarized x-rays

Lovesey

Khalyavin²,

Laan

2022

Phys. Rev. B

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Rutile-type RuO 2 likely supports a simple antiferromagnetic structure which can be verified by x-ray Bragg diffraction. Three magnetic motifs that do not break translation symmetry are explored in calculations of amplitudes suitable for diffraction enhanced by tuning the primary x-ray energy to a ruthenium atomic resonance. Coupling to x-ray helicity through a charge-magnetic interference is common to all motifs, together with magnetic and charge intensities in quadrature in the rotated channel of polarization. Necessary conditions for these diffraction phenomena are a centrosymmetric crystal structure, null magnetic propagation vector, and absence of a linear magnetoelectric effect. Published x-ray diffraction data for RuO 2 were analyzed by the authors against a magnetic motif that does not satisfy the conditions. A polarized neutron study of antiferromagnetic domains can be achieved with a sample that meets the stated crystal and magnetic symmetries.

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“…Germane rutile-type transition metal difluorides in the news include MnF2 [22] and NiF2 [23,24]. These compounds use motifs ( 1) and (2), respectively.…”

Section: Discussionmentioning

confidence: 99%

Magnetic properties of ruthenium dioxide (RuO2) and charge-magnetic interference in Bragg diffraction of circularly polarized x-rays

Lovesey,

Khalyavin,

van der Laan

2021

Preprint

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Rutile-type RuO2 likely supports a simple antiferromagnetic structure which can be verified by x-ray Bragg diffraction. Three magnetic motifs that do not break translation symmetry are explored in calculations of amplitudes suitable for diffraction enhanced by tuning the primary x-ray energy to a ruthenium atomic resonance. Coupling to x-ray helicity through a charge-magnetic interference is common to all motifs, together with magnetic and charge intensities in quadrature in the rotated channel of polarization. Necessary conditions for these diffraction phenomena are a centrosymmetric crystal structure, null magnetic propagation vector, and absence of a linear magnetoelectric effect. Published x-ray diffraction data for RuO2 was analysed by the authors against a magnetic motif that does not satisfy the conditions. A polarized neutron study of antiferromagnetic domains can be achieved with a sample that meets the stated crystal and magnetic symmetries.

show abstract

Verification of the de Wolff hypothesis concerning the symmetry of β-MnO₂

Cited by 9 publications

References 46 publications

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Magnetic properties of RuO2 and charge-magnetic interference in Bragg diffraction of circularly polarized x-rays

Magnetic properties of ruthenium dioxide (RuO2) and charge-magnetic interference in Bragg diffraction of circularly polarized x-rays

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Verification of the de Wolff hypothesis concerning the symmetry of β-MnO2

Cited by 9 publications

References 46 publications

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO2

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO2

Magnetic properties of RuO2 and charge-magnetic interference in Bragg diffraction of circularly polarized x-rays

Magnetic properties of ruthenium dioxide (RuO2) and charge-magnetic interference in Bragg diffraction of circularly polarized x-rays

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Product

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Verification of the de Wolff hypothesis concerning the symmetry of β-MnO₂

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂