Table 1 Calculation of \({{\mathbb{Z}}}_{2}\) index for LaSb, LaBi and their heterostructure with LDA + SO and mBJLDA + SO functionals using Eq. 1.

From: Bulk band inversion and surface Dirac cones in LaSb and LaBi: Prediction of a new topological heterostructure

 

LaSb

LaBi

LaSb/LaBi multilayer

TRIM points

δ m

v 0

TRIM points

δ m

v 0

TRIM points

δ m

v 0

with LDA + SO functional

      

1

      

1A

+

+

 

+

 

1M

4L

+

1

4L

+

1

2R

+

3X

 

3X

 

2X

+

      

1Z

with mBJLDA + SO functional

      

1

      

1A

+

+

 

+

 

1M

4L

+

0

4L

+

1

2R

+

3X

+

 

3X

 

2X

+

      

1Z

  1. As seen, LaBi38,44 and LaSb/LaBi heterostructure possess a non-trivial \({{\mathbb{Z}}}_{2}\) index v0 = 1, indicating their non-trivial topological character. On the other hand, v0 changes from 1 to 0 for LaSb, when we introduce the mBJ potential, thus confirming the topologically trivial nature of LaSb.