Abstract
The cubic-diamond β-tin phase transition in Si and Ge is studied using modern first-principles techniques based on density-functional theory (DFT) without making use of any experimental inputs. The relevant Gibbs energies, G(p,T) = U — TS + pV, are obtained in the quasi-harmonic approximation from static internal energies and free-energy vibrational contributions in the two different phases, as computed by DFT and density-functional perturbation theory (DFPT), respectively. Our results show that the combination of the quasi-harmonic approximation and DFPT provides an efficient tool for the study of finite-temperature pressure-induced solid–solid phase transformations.
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