LaZnOPn

Repository for Paper: Computational Prediction of the Thermoelectric Performance of LaZnOPn (Pn = P, As)

DFT optimised crystal structures of LaZnOP and LaZnOAs, calculated using the Vienna Ab initio Package (VASP).

Computational Details

The crystal structures for LaZnOP and LaZnOAs reported by Lincke et al.^1,2 were optimised using the PBEsol and HSE06 functionals. The structures were relaxed using a Quasi-Newton algorithm, with ion positions, cell shape and cell volume allowed to change.

Requirements

The files have been provided in the POSCAR file format utilised in VASP. To visualise each file, a crystal structure viewer such as VESTA (http://jp-minerals.org/vesta/en/)

Disclaimer

This file is not affiliated with VASP. Feel free to use and modify, but do so at your own risk.

References

1. H. Lincke, R. Glaum, V. Dittrich, M. Tegel, D. Johrendt, W. Hermes, M. H. Möller, T. Nilges and R. Pöttgen, Zeitschrift fur Anorganische und Allgemeine Chemie, 2008, 634, 1339–1348.
2. H. Lincke, R. Glaum, V. Dittrich, M. H. Möller and R. Pöttgen, Zeitschrift fur Anorganische und Allgemeine Chemie, 2009, 635, 936–941.