Yves FERRO, Physique des Interactions Ioniques et Moléculaires (PIIM), Aix-Marseille Université (AMU)
Email: yves.ferro@univ-amu.fr
B56: Z.A. Piazza, M. Ajmalghan, Y. Ferro, R.D. Kolasinski, "Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data", Acata Materialia 145, 388-398 (2018).
System composition: W_24
Number of atoms: 24
Number of atom types: 1
Matrix: W
Structure: bcc
Structure details: W(100) surface
[Bulk structure calculation]
Content comments:
(100) surface
Calculation type: structural relaxation
Code: QE 5.0.2
Exchange correlation: GGA
Exchange correlation comment: GGA
kpoints density:
Ecut: 545.0 eV
Smearing type: Partial occupancy
Smearing energy: 0.68 eV
Electronic density convergence criterion: 0.0000001
Magnetism included? No
Name: "PBE_USPP W"
Class: ultrasoft
Semicore? Yes
Pseudopotential comments:
USPP for W with 14 valence and semi-core electrons