The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB₆, CaB₆, SrB₆ and BaB₆ Article Swipe

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YOU? · · 2023 · Open Access · · DOI: https://doi.org/10.1039/d3cp01306e

We have performed first-principles calculations of the structure and lattice dynamics in the metal hexaborides SmB 6 , CaB 6 , SrB 6 and BaB 6 using Density Functional Theory in an attempt to understand the negative thermal expansion in the first of these materials.

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Octahedron

Prussian Blue

Thermal Expansion

Condensed Matter Physics

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Negative thermal expansion Octahedron Prussian blue Thermal expansion Phonon Condensed matter physics Lattice (music) Cubic crystal system Polyhedron Materials science Thermal Metal Crystal structure Crystallography Chemistry Thermodynamics Physics Physical chemistry Geometry Electrochemistry Mathematics Electrode Acoustics Metallurgy

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Type: article
Language: en
Landing Page: https://doi.org/10.1039/d3cp01306e
PDF: https://pubs.rsc.org/en/content/articlepdf/2023/cp/d3cp01306e
OA Status: hybrid
Cited By: 2
References: 45
Related Works: 10
OpenAlex ID: https://openalex.org/W4360973409

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DOI: https://doi.org/10.1039/d3cp01306e

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Title: The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB₆, CaB₆, SrB₆ and BaB₆

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Type: article

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Language: en

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Publication year: 2023

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Publication date: 2023-01-01

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Authors: Li Li, Keith Refson, Martin T. Dove

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Landing page: https://doi.org/10.1039/d3cp01306e

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PDF URL: https://pubs.rsc.org/en/content/articlepdf/2023/cp/d3cp01306e

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Concepts: Negative thermal expansion, Octahedron, Prussian blue, Thermal expansion, Phonon, Condensed matter physics, Lattice (music), Cubic crystal system, Polyhedron, Materials science, Thermal, Metal, Crystal structure, Crystallography, Chemistry, Thermodynamics, Physics, Physical chemistry, Geometry, Electrochemistry, Mathematics, Electrode, Acoustics, Metallurgy

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Cited by: 2

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The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB6, CaB6, SrB6 and BaB6 Article Swipe

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The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB₆, CaB₆, SrB₆ and BaB₆ Article Swipe