Coherent phonon decay and the boron isotope effect for MgB2

Alarco, Jose A., Talbot, Peter C., & Mackinnon, Ian D.R. (2014) Coherent phonon decay and the boron isotope effect for MgB2. Physical Chemistry Chemical Physics, 16(46), pp. 25386-25392.

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Abstract

Ab-initio DFT calculations for the phonon dispersion (PD) and the Phonon Density Of States (PDOS) of the two isotopic forms (10B and 11B) of MgB2 demonstrate that use of a reduced symmetry super-lattice provides an improved approximation to the dynamical, phonon-distorted P6/mmm crystal structure. Construction of phonon frequency plots using calculated values for these isotopic forms gives linear trends with integer multiples of a base frequency that change in slope in a manner consistent with the isotope effect (IE). Spectral parameters inferred from this method are similar to that determined experimentally for the pure isotopic forms of MgB2. Comparison with AlB2 demonstrates that a coherent phonon decay down to acoustic modes is not possible for this metal. Coherent acoustic phonon decay may be an important contributor to superconductivity for MgB2.

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ID Code: 77855
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: MgB2, Phonon Density of States, superconductivity, isotope effect
DOI: 10.1039/C4CP04114C
ISSN: 1463-9084
Subjects: Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Condensed Matter Modelling and Density Functional Theory (020403)
Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Electronic and Magnetic Properties of Condensed Matter; Superconductivity (020404)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 the Owner Societies
Deposited On: 27 Oct 2014 00:05
Last Modified: 09 Nov 2014 22:12

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