Hf6Ta2O17 structures (DFT)

Published: 15 September 2022| Version 1 | DOI: 10.17632/x2pbw86sfc.1
Contributor:
Vincent Meunier

Description

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

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