Author Topic: how to convert the interface cell into orthorhombic cell for electrode usage  (Read 3155 times)

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Offline njuxyh

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Hi :

I have built an interface, and the cell is chosen as unit cell (see figure1)with
a=14.704
b=5.47397
c=11.395
alfa=43.8979degree
beta=90 degree
gama=90 degree
because the cell is most stainless, about 4.1%.
as it knows, if I build the interface as an electrode, the cell should be an orthorhombic cell. I used the ''supercell'' option and choose based (body or face) orthorhombic.but it cannot be made to the orthorhombic cell at all. the option ''device from bulk"
so I am wondering how I can make it as an electrode.







Offline Petr Khomyakov

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When you build an interface using the Interface plugin, you should cleave the two crystal materials forming the interface in the crystallographic direction that correspond to the transport direction, which is the c-axis by default. Note that you do not need to have your lattice vectors (along A and B directions) of the lateral unit to be orthogonal to build a device. It is sufficient to have the A and B vectors to be orthogonal to the C vector, which defines the transport direction.