Hf6Ta2O17 structures (DFT)
Published: 15 September 2022| Version 1 | DOI: 10.17632/x2pbw86sfc.1
Contributor:
Vincent MeunierDescription
CIF files of the relaxed structures obtained from DFT. PBE was used with GPAW code
Files
Steps to reproduce
Theory: DFT XC functional: Perdew-Burke-Ernzerhof (PBE) Code: GPAW Plane-wave cutoff: 800 eV Brillouin zone sampling: 4x4x1 Monkhorst-Pack. Fermi-Dirac occupation smearing: 0.02 eV
Categories
Crystal Structure, Density Functional Theory