Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations

The paper Esler, K. P. et al., Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations. Physical Review Letters 104, 185702 (2010). presented a first-principles calibration of the Raman frequency in cubic BN (c-BN) versus pressure and temperature, as well as an accurate equation of state V(T,P). The latter can be computed using the present Mie-Gruneisen equation of state. For ease of using the Raman calibration, we present a short python code written by Ken Esler that gives the pressure for an input Raman frequency and temperature. We hope this facilities use of the Raman frequency of c-BN as an absolute pressure calibrate. The code is run as:

python Calibrate.py freq T

where freq is the Raman frequency (cm-1) and T is the absolute temperature (K).