Dear Users I'm trying to make slab in vesta for TiO2 ( Rutile and anatase). for instance to make (011) slab, just opened P1 structure of rutile in vesta and used the following matrix (0 -1 1;1 0 0;0 1 1) . this creates interested slab, but the problem is as lattice parameters a and c are different one the crystallography angle of slab is not 90(remaining two angles are 90, since a=b). but my target to prepare all to be 90* angles, to simplify further calculations
I have attached the prepared rutile-011 slab( 1x1) vesta file with this mail. I look forward to your kind suggestions and comments on to make 90* for all angles. Note: after creating slab i tried to rotate the unit cell but it losses the symmetry hence it fails to attain 90*. since the beta is 114*. to make it to 90 i can rotate it by (114-90) =24 about b axis, which( 24*) do not includes required no of atoms to maintain the symmetry. Thank you *--------------------------------------* *Muthu V* *Sri Paramakalyani College* *Alwarkurichi* *India--------------------------------------*
rut-011.vesta
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