Abstract
Lattice dynamical theory of thermal expansion and mode Gr\uneisen parameters in cubic boron monophosphide is reported in the quasiharmonic approximation within the framework of a second-neighbor rigid-ion model. In this scheme, we optimized the involved force constants by using nonlinear least-squares procedures with constrained parameters and weighting of the available data on critical-point phonons and elastic and lattice constants. Theoretical results of the phonon dispersion curves along high-symmetry directions (both at ambient and 89 kbar pressures), mode Gr\uneisen parameters, and thermal expansion coefficient {\ensuremath{\alpha}(T)} are compared and discussed with the existing experimental and ab initio calculations. Consistent with x-ray data, our calcualtion for the variation of \ensuremath{\alpha}(T) with temperature in BP is found to be remarkably similar to that of \ensuremath{\mathrm{B}}-SiC, and unlike most other III-V-compounds, it does not attain negative values at lower temperatures.
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