how to prepare Bismuth Telluride (Bi2Te3) bulk configuration in ATK

[Mehboob]

Respected ATK users,

In the database of ATK the stoichiometry of Bismuth telluride is given as BiTe but literature suggests that it should be Bi2Te3. Can anyone tell me how can I prepare Bi2Te3 lattice in ATK?

With best regards,
Mehboob

[Anders Blom]

The BiTe in the database is a rocksalt structure, nothing wrong with that. Just like you can have C in the shape of graphene, or diamond. Same atoms, different structures, different properties.

But you are right that tellurobismuthite (Bi2Te3, spacegroup 166) is not in the database. You can however get it from the Crystal Builder (in the Builder, click Add>From Plugin>Crystal Builder), it's available under Templates, go in under Strukturbericht>C>C33 and you have it in the trigonal form. If you prefer the hexagonal supercell representation, see http://quantumwise.com/publications/tutorials/mini-tutorials/201#h2-2-inverse-operation for instructions how to convert the rhombohedral unit cell to hexagonal.

[ramkrishna]

You can also check http://quantumwise.com/forum/index.php?topic=1437.0#.U2pWkfldV8E

[Mehboob]

Thanks everyone for the replies...