Poster First-principle calculations of structural, elastic, vibrational and thermodynamic properties of BaHfO3 under hydrostatic pressure
The influence of pressure on the structural, elastic, vibrational and thermal properties of cubic Perovskite BaHfO3 isstudied by employing the density –functional theory within the local density approximation (LDA) in conjunction withthe quasiharmonic approximation. The results are compared with previous calculations and experimental data. Through thequasi-harmonic Debye model, in which the phononic effects are considered, the temperature effect on the lattice constant, bulkmodulus, thermal expension coefficient, heat capacity and Debye temperature is calculated.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).