Changes between Version 2 and Version 3 of Al2O3


Ignore:
Timestamp:
2017-02-08T01:51:56Z (20 months ago)
Author:
fgygi
Comment:

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  • Al2O3

    v2 v3  
    11= Al2O3 Corundum =
    2 Al2O3 Corundum structure, 60-atom orthorhombic supercell.
     2Al,,2,,O,,3,, Corundum structure, 60-atom orthorhombic supercell.\\
     3Ground state calculation and unit cell optimization using the PBE exchange-correlation functional.
    34
    4 Ground state calculation and unit cell optimization using the PBE exchange-correlation functional.
     5The 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) k-point grid is used.
    56
    67== Pseudopotentials
     
    184185}}}
    185186
    186 
     187The 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
    187188
    188189The 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)