Coherent phonon decay and the boron isotope effect for MgB2

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.