The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB6, CaB6, SrB6 and BaB6-Reference-Cited by-同舟云学术

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

Published:2023 Issue:15 Volume:25 Page:10749-10758
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Li¹^ORCID,Refson Keith²^ORCID,Dove Martin T³⁴⁵^ORCID

Affiliation:

1. College of Science, Civil Aviation Flight University of China, 46 Nanchang Road, Guanghan, Sichuan, 618307, China

2. ISIS Facility, Harwell Campus, Chilton, Didcot, OX11 0QX, UK

3. College of Computer Science, Sichuan University, Chengdu, Sichuan, 610065, China

4. School of Mechanical Engineering, Dongguan University of Technology, 1st Daxue Road, Songshan Lake, Dongguan, Guangdong, 523000, China

5. School of Physical and Chemical Sciences, Queen Mary University of London, Mile End Road, London, E1 4NS, UK

Abstract

We have performed first-principles calculations of the structure and lattice dynamics in the metal hexaborides SmB6, CaB6, SrB6 and BaB6 using Density Functional Theory in an attempt to understand the negative thermal expansion in the first of these materials.

Funder

Engineering and Physical Sciences Research Council

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01306E

Reference49 articles.

1. Structural refinement and thermal expansion of hexaborides

2. Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)2

3. Universal thermal response of the Prussian blue lattice

4. Thermal expansion in 3d-metal Prussian Blue Analogs—A survey study

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