Work function of TiN(111)

N.Suzuki · Post by **N.Suzuki** » Fri Aug 09, 2019 9:11 am

Dear all,

I'm trying to calculate the work function of TiN(100), (110) and (111) surfaces.
The work function was obtained by subtracting the Fermi level (from .out file) from the vacuum level obtained using cut3d.exe.

Calculated results
(100): 3.023[eV]
(110): 3.427[eV]
(111): 7.491[eV] *

Compared to (100) and (110), it seems strange that the value is too large only at (111).

The version of ABINIT used is 8.10.3, and pseudopotentials are "22-Ti.GGA.fhi" and "07-N.GGA.fhi".

The input file, the log file and the out file have been attached in order to reproduce this problem.

What can I change to resolve this issue?

Thanks.