Fig. 2
From: Nuclear quantum dynamics of boric acid as probed by a thermal-to-epithermal neutron station
(a) Phonon dispersion relations of the triclinic phase (P-1) of BA according to DFPT HLD utilising the PBE-TS exchange-correlation functional. The phonon branches are plotted along high-symmetry paths in the Brillouin zone. (b) Heat capacity as a function of temperature. Experimental constant-pressure specific heat \(C_P\) data (blue circles) from Johnston and Kerr38 are compared with the theoretical predictions for the isochoric heat capacity, \(C_V\). The theoretical results were obtained from DFPT calculations at 0 K (dashed red line) and from anharmonic AIMD simulations in the microcanonical (NVE) ensemble (orange circles), following the NPT\(\xrightarrow {}\)NVT equilibration at 300 K.
