Specific heat at constant pressure from first principles - contributions from fully anharmonic vibrations
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2020-01-29 |
| Journal | Materials Research Express |
| Authors | Christopher Stanley |
| Citations | 4 |
Abstract
Section titled āAbstractāSpecific heat at constant pressure (Cp) for diamond Si and wurtzite GaN is calculated using a novel, first principles method based on density functional theory. This method, termed the Beyond Quasi-Harmonic method, completely takes into account all anharmonic vibrations-both from changes in volume and phonon interactions. Our calculated values for Si show excellent agreement with the generally accepted experimental values. For GaN, however, there is a large discrepancy between two sets of experiments. From an analysis of the available literature, and our own data we develop a set of recommended values.