I'm trying to reproduce the band structure of WS2 monolayer.
Comparing my calculated band structure to "Scientific Reports, 3, 1549, 2013", there is a band which is almost unchanged about all k-point.
I checked the EIGENVAL file, but there is.
I don't know why this is happen.
Is there anyone who experienced it? please give me a comment... T_T....
The band structure of WS2 monolayer
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SoonHo
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Re: The band structure of WS2 monolayer
The bandwidth indicates covalency/ionicity of bonding.
A large variation of the band energy in the bandstructure
produces broad bands in DOS and is due to highly covalent bonding.
A flat band energy line in the bandstructure producing a narrow band
in DOS, is due to the nonbonding character of bonding.
Typical nonbonding bands of highly ionic character are
bands of lone-pair electrons, f electrons of RE atoms, etc.
A large variation of the band energy in the bandstructure
produces broad bands in DOS and is due to highly covalent bonding.
A flat band energy line in the bandstructure producing a narrow band
in DOS, is due to the nonbonding character of bonding.
Typical nonbonding bands of highly ionic character are
bands of lone-pair electrons, f electrons of RE atoms, etc.
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SoonHo
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Re: The band structure of WS2 monolayer
The problem seems from the PBE functional (W, 2007).
When I calculated this with another functional such as W_sv_GW or W_sv or W, such a problem didn't appear.
thanks.
When I calculated this with another functional such as W_sv_GW or W_sv or W, such a problem didn't appear.
thanks.