Orthorhombic symmetry and anisotropic properties of 
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Fabrykiewicz, Piotr; Przeniosło, R.; Szwacki, N. Gonzalez; Sosnowska, I.; Suard, Emmanuelle; Fauth, François

doi:10.1103/physrevb.103.064109

Cited by 3 publications

(6 citation statements)

References 55 publications

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“…The observed distortion can be due to sample preparation methods. Similar sample-dependent different degrees of distortion were reported in studies of β-PbO 2 , α-Fe 2 O 3 , and calcite . It is shown in the next sections that despite different numerical values of the distortion, both S1 and S2 samples show an orthorhombically distorted network of Ti–O bonds.…”

Section: Resultssupporting

confidence: 77%

“…We keep the convention to arbitrarily choose a ≥ b for the starting parameters, and in every case, we get x ≥ y in the refinement results. The same correlation with positive r ab and r xy signs was observed, e.g., in β-MnO 2 , MnF 2 , and β-PbO 2 at ambient conditions and also in high-pressure studies, e.g., β-MnO 2 and NiF 2 …”

Section: Resultssupporting

confidence: 77%

“…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%

“…In our previous study focused on the symmetry of β-PbO 2 , we have identified the Raman-active mode B 1g as the fingerprint of the lowering of symmetry from P 4 2 / mnm to Pnnm . This mode is soft at higher symmetry according to our study.…”

Section: Resultsmentioning

confidence: 99%

“…The procedure explained above was applied to the present SR and neutron powder diffraction data of rutile (sample S1) TiO 2 at RT (see Figure ), as well as for older β-PbO 2 data published earlier, also at RT (see Figure ).…”

Section: Resultsmentioning

confidence: 99%

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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: Resultssupporting

confidence: 77%

Section: Resultssupporting

confidence: 77%

Section: Introductionsupporting

confidence: 58%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Gonzalez Szwacki,

Fabrykiewicz,

Sosnowska

et al. 2023

J. Phys. Chem. C

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Electron–phonon coupling of the Ti3Sb compound

Tayran

Kim

Çakmak

2022

Journal of Applied Physics

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Using the first-principles method based on density functional theory, we investigate the electronic, mechanical, phononic, superconducting, and topological properties of the A15 superconductor [Formula: see text]Sb with/without the inclusion of spin–orbit coupling (SOC). We find that the calculated elastic constants satisfy the Born stability criteria and the ductile nature of [Formula: see text]Sb. The result of phonon calculations reveals that the [Formula: see text] structure is dynamically stable. Sb atoms are dominated in the low-frequency region due to the mass difference between Ti and Sb from partial phonon calculations. Our electronic structure calculations show that [Formula: see text]Sb has metallic band structures with Ti-[Formula: see text] bands near the Fermi energy. The electron–phonon coupling constant ([Formula: see text]) indicates that [Formula: see text]Sb has strong electron–phonon coupling. The critical temperature ([Formula: see text]) is found to be 6.24 and 6.56 K with and without the SOC effect, respectively. Due to Ti’s relatively small SOC strength, we do not find evidence of non-trivial topology in contrast to Ta compounds such as [Formula: see text]Sb.

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RMCProfile7: reverse Monte Carlo for multiphase systems

Sławiński,

Kerr,

Zhang

et al. 2024

J Appl Crystallogr

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This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. RMCProfile7 is freely available for download at https://rmcprofile.ornl.gov/.

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Orthorhombic symmetry and anisotropic properties of β−PbO2

Cited by 3 publications

References 55 publications

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Electron–phonon coupling of the Ti3Sb compound

RMCProfile7: reverse Monte Carlo for multiphase systems

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Orthorhombic symmetry and anisotropic properties of β−PbO2

Cited by 3 publications

References 55 publications

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO2

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO2

Electron–phonon coupling of the Ti3Sb compound

RMCProfile7: reverse Monte Carlo for multiphase systems

Contact Info

Product

Resources

About

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂

Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO₂