[CP2K-user] Fermi energy too high?
phil... at aol.com
Wed Jan 9 08:18:58 CET 2019
thank you for your reply and good suggestions. Now I have let different
LiNbO3 slab systems to be calculated:
a) 14 trilayer system as from Sanna et al., *Appl. Surf. Sci.* *301*
(2014), 70-78 with Nb-O3-Li2 surface termination on the one side of the
slab and Li-O surface termination on the other side. Vacuum space of at
least 40 Angstroms was included. The bulk region was already
geometry-optimized and bulk atoms were fixed in the inner 6 trilayers.
Geometry optimization on the whole slab system was performed and then the
pdos of the system was calculated and plotted for every atom layers.
Result: E_F = 0.1552 eV (fermi energy is overall constant, in every atom
b) the same as a), but the bulk region was not already geometry-optimized
before. Geometry optimization was performed and calculation of pdos.
Result: E_F = - 0.8516 eV
c) the same as b), but 26 trilayers instead of 14 trilayers. Geometry
optimization and calculation of pdos were performed.
Result: E_F = 2.3372 eV
So, I am wondering why these values differ so much. Should I need band
structure calculation of the bulk LiNbO3 in order to find the global
valence band edge maximum (with KPOINT calculation)?
Am Freitag, 14. Dezember 2018 17:41:03 UTC+1 schrieb Matt W:
> In a periodic system the zero of the one electron levels is arbitrary. If
> you need a reference you need to run a slab calculation with vacuum or try
> to align semi-core states to something.
> On Friday, December 14, 2018 at 4:33:13 PM UTC, Phil G. wrote:
>> Dear people and experts of CP2K,
>> after the geometry optimization of the lithium niobate (LiNbO3) unit cell
>> I would like to obtain pdos in order to determine the band gap and Fermi
>> energy of the bulk system.
>> After the calculation with ENERGY_FORCE I got pdos files of the three
>> atoms (indexing depends on the z-position of the atoms) and I'm wondering
>> about the value of Fermi energy: E_F = 0.300174 a.u. which is 8.168 eV. Is
>> that not too high? And which energy has the value 0 and what is the
>> reference? What is the Fermi energy defined in the language of CP2K?
>> The energy band gap (HOMO-LUMO gap) of 3.62 eV agrees well with
>> experimental values of 3.7 to 3.9 eV. But I cannot imagine that Fermi level
>> has too high energy values.
>> Has anyone an idea what is the reason for such high Fermi energy values?
>> Here the input and output files are attached here.
>> Kind regards,
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