Changes between Version 2 and Version 3 of Al2O3
 Timestamp:
 20170208T01:51:56Z (2 years ago)
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Al2O3
v2 v3 1 1 = Al2O3 Corundum = 2 Al2O3 Corundum structure, 60atom orthorhombic supercell. 2 Al,,2,,O,,3,, Corundum structure, 60atom orthorhombic supercell.\\ 3 Ground state calculation and unit cell optimization using the PBE exchangecorrelation functional. 3 4 4 Ground state calculation and unit cell optimization using the PBE exchangecorrelation functional. 5 The orthorhombic cell has dimensions (sqrt(3)a,,H,, , a,,H,, , c,,H,,) where a,,H,, and c,,H,, are the hexagonal lattice parameters. A (2x4x1) kpoint grid is used. 5 6 6 7 == Pseudopotentials … … 184 185 }}} 185 186 186 187 The final unit cell dimensions correspond to hexagonal lattice parameters a,,H,,=4.800 Å or a,,H,,=4.797 Å (depending on whether a,,H,, is derived from the a or b orthorhombic cell dimension) and c,,H,,=13.101 Å 187 188 188 189 The evolution of the stress tensor during the unit cell optimization can be plotted using the {{{sigma.plt}}} script provided in the {{{util}}} directory: (attachment:al2o3_sigma.png)