Can d-band center be positive?

17 September 2019 1 5K Report

I have optimized TiFe (111) surface which is Ti terminated. I have calculated d-band center using PDOS and got a positive value +1.22 eV. Is it correct getting a positive d-band center?

Beibei Xiao

Based on the adopted range. Normally, we considered the fermi energy level as the boundary.

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