Efficient creation and convergence of

surface slabs *
Hoang Thu Thuy

Wenhao Sun, Gerbrand Ceder

Department of Materials Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
Outline

2
Slab model generation

FCC lattice

Top views

3
Slab model generation
Side view of slab super cell

Slab
Surface termination
Supercell

Vacuum

The slab model consists a film formed by a few atomic layers

parallel to the crystalline plane of interest.

Surface slab model 100

4
Surface-oriented basis transformation

Attain relaxed bulk structure

Find 3 Bravais points corresponding to

the Miler index
(100) slab

Determine surface-oriented Basis

transformation

Refine atomic coordinates with respect to

the new basis

5
Surface-oriented basis transformation
+) For a Miller index containing no zeros (hkl)
p1 , p2 , p3 : Bravias
point
M: the least common
multiple of hkl
+) For a Miller index containing one zero (hk0) a, b, c: unit lattice
vector

+) For a Miller index containing two zeros (h00)

=

=
Surface-oriented basis transformation

6
 Redefining atomic coordinate

The fractional atomic coordinates of the atoms in the system can be redefined with
respect to the new surface-oriented basis by use of a covariant transformation.

The transformation should preserve chemical identity of elements

New atomic coordinate Old atomic coordinate
Remain the translational and point-group symmetry
=
Remain simulated X- ray diffraction pattern
Conventional bulk basis
Surface-oriented basis

7
Example about constructing slab model
Primitive vectors
1 1 1 1 1 1
= + b = x + z c = x + y
2 2 2 2 2 2

We consider (101) plane:

1 =(M/h) 1 = 0.5 + 0.5 = 0.5x 0.5

2 = 1 + 2 = 0.5x + 0.5 +
3 = 0.5x + 0.5y =
3 =(M/l)
Half-Heusler alloy FeCrSe
Bravais points
(0, 0.5, 0.5) (0.5, 0.5, 1) (0.5, 0.5, 0)

8
Example about constructing slab model
0.5 0 0.5
= 0.5x 0.5 0 0 1 Re-oriented the x-y plane of the Cartesian
= 0 0.5 0 Coordinate system to this new basis by using
= 0.5y Gram-Schmidt Orthogonalization process

The basis of the new unit cell

Redefine atomic coordinate

Eliminate all excess atoms or atoms repeated by periodic boundary condition

9
 Example about constructing slab model
The unit cell parallelepiped bounded by the new transformed basis: Origin point
O ( )
t1 (0.5x 0.5)
+ t 2 + 0.5y t 3
Must provide
enough atoms to
fill transformed
basis The furthest point
Double-counted 2 1 1

P (. + . )
atoms and excess
atoms outside the
transformed basis
should be
eliminated The dimension of super cell

10
Conclusion

The essence of algorithm is to transform the basis of the bulk unit cell
such that the (001) plane of the new basis is oriented parallel to the Miller
plane of interest.
This approach can be used to construct variant surface of material,
including high - index surface that are often omitted.

11
Conclusion
Constructing the non-polar termination of
the surface 101 4 of -Fe2O3.
surface is highlighted in the
a) The 1014
-Fe2O3 crystal structure.
b) The bulk unit cell is basis-transformed
such that the (001) plane of the new basis
is coplanar with the desired 1014 surface.
c) The transformed surface-oriented basis
is extended using the supercell slab
construction to create a six-layer surface
slab with a 10 vacuum, exposing a non-
polar termination.
d) The 120 atom slab is reduced by
symmetry to the 40 atom primitive
surface unit cell

12
Consistent k-point for rapid slab converenge

- K point : 1 2 1
- Correlation exchange: PBE GGA
- PAW

13