QP corrections to metallic structure

[WEI Wei]

Dear All,

I checked the self-energy corrections to metallic zigzag ZnO nanoribbon, using yambo -c -g n -p p
---------------------------------------------------------------------------------------------------------------------
rim_cut # [R RIM CUT] Coulomb interaction
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
RandQpts=1000000 # [RIM] Number of random q-points in the BZ
RandGvec=123 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box yz" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere
% CUTBox
0.000 | 63.000 | 33.000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
EXXRLvcs= 102585 RL # [XX] Exchange RL components
% QpntsRXp
1 | 17 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 400 | # [Xp] Polarization function bands
%
NGsBlkXp= 400 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 300 | # [GW] G[W] bands range
%
GDamping= 0.100000 eV # [GW] G[W] damping
dScStep= 0.100000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 17| 45|64|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 17| 0.0|-1.0|
%
----------------------------------------------------------------------------------------------------------------------

Then, the o.qp reads
----------------------------------------------------------------------------------------------------------------------
1.000 45.00 -2.577 0.2995E-1 3.917
1.00000 46.00000 -2.32442 -0.94174 4.31564
1.00000 47.00000 -2.14292 -0.33332 3.99958
1.00000 48.00000 -1.83082 -0.71668 4.44007
1.00000 49.00000 -1.63967 -0.20830 3.97296
1.000 50.00 -1.614 0.1169E-1 3.536
1.00000 51.00000 -1.13108 -0.10566 3.94860
1.00000 52.00000 -0.87469 0.17285 4.69585
1.00000 53.00000 -0.46912 0.06021 0.87905
1.00000 54.00000 -0.38374 0.21296 4.55921
1.00000 55.00000 0.00000 0.20690 2.09484
1.00000 56.00000 1.27168 1.04049 -2.16360
1.00000 57.00000 2.20797 0.97306 -2.53975
1.00000 58.00000 2.97072 0.25731 -2.44929
1.00000 59.00000 3.10075 0.92171 -2.73548
1.00000 60.00000 3.75835 0.61751 -2.06197
1.00000 61.00000 3.88130 0.84149 -2.70111
1.00000 62.00000 4.22506 0.74150 -2.05721
1.00000 63.00000 4.31992 0.18849 -1.24122
1.00000 64.00000 4.48556 0.96151 -2.37349
----------------------------------------------------------------------------------------------------------------------

The total number of electrons is 108, but it considers the 55th band the last occupied one. Also, some top valence bands are up-shifted. My questions come from:

1) Is this a normal result?
2) Is YAMBO expected to treat d electrons like that in Zn?

Attached is the band structure.
Thanks a lot!!!

[andrea marini]

Regardind d-metals you can find several useful informations in my thesis and in my papers on noble metals Cu and Ag.

Di you include semi-core states ? Did you check that the plasmon-pole approx is reasonable ?

A good marker of potential problems is an anomalous up-shift of the d-bands with respect of the s/p bands. Did you find the same?

Andrea

[WEI Wei]

Dear Andrea,
Thank you so much for your reply!
1) Just the valence electrons were used in the calculations;
2) You mean that I should check the alternative COHSEX scheme?
3) I find it before.
Anyway, I will study you thesis and papers, and update myself. Thanks again.

[andrea marini]

Dear Andrea,
Thank you so much for your reply!

You're welcome.

1) Just the valence electrons were used in the calculations;

Check my thesis and try to understand the role played by semi-core states.

2) You mean that I should check the alternative COHSEX scheme?

I mean the real-axis GW implementation. No plasmon-pole model. There is a tutorial about this.

Andrea