Re: [QE-users] surface band structure of Au(111)

[BARRETEAU Cyrille]

Hi Imane


If you want to know about surface physics you should first read a good book.

I recommend: "Concepts in Surface Physics" by M.C. Desjonquères and D. 
Spanjaard.


As for the modelling in DFT: surfaces are usually described by "slabs".

Your input file looks fine expect that you did not consider the primitive cell 
of Au(111).

You are using a rectangular surface cell (with 2 atoms) while you should use 
the hexagonal one.

Your structure is correct but there is no reason (else you have something 
specific in mind) to double the unit-cell.

If you are interested in surface bands you should also use much more layers!

3 layers is clearly not enough, especially if you want to get the Shockley 
states correctly.


Good luck


Cyrille




Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
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De : users  de la part de imane 
BEZZAOUI 
Envoyé : mardi 11 octobre 2022 19:58:18
À : users@lists.quantum-espresso.org
Objet : [QE-users] surface band structure of Au(111)

Dear All,

I am interested in calculating the surface band structure and I am also 
familiar with how to calculate the band structure of bulk material.
My questions are:

1) How does the surface band structure calculation differ from a bulk 
calculation?
4) how I choose my k-points high symmetry directions because when I used 
materials clouds,  didn't give me band structure  like in literature
and i would calculate the band structure in that direction K-G-M-K but i can't 
set right k-points high symmetry directions,
/
scf.in

Au(111) surface with 3 layers ,I already did test of convergence of Ecut and 
kp-t and vacuum
/
&CONTROL
  calculation = 'scf'
  outdir = './'
  prefix = 'au'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
restart_mode='restart',
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   1.80d+02
  ecutwfc =   25
  ibrav = 0
  nat = 6
  ntyp = 1
/
&ELECTRONS
  conv_thr =   1.08d-08
  electron_maxstep = 80
  mixing_beta =   4.00d-01
  /
ATOMIC_SPECIES
Au 196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Au   0.00   0.00   0.00
Au  -0.00   0.67   0.392003   0   0   1
Au  -0.00   0.33   0.196001
Au   0.50   0.17   0.392003   0   0   1
Au   0.50   0.83   0.196001
Au   0.50   0.50   0.00
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
  2.913280   0.00   0.00
 -0.007045   5.045949   0.00
  0.00   0.00  12.136049
Thanks very much for your help.
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[QE-users] Effective mass

[Mayuri Bora]

Dear All,

Can anyone suggest how can i calculate effective mass by using quantum
espresso?

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Effective mass

[Mayuri Bora]

Dear All,

Can anyone suggest how can i calculate effective mass by using quantum
espresso?

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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contain viruses. The recipient must verify the integrity of this e-mail message.
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Re: [QE-users] Effective mass

[patrizio . graziosi]

Hi Mayuri,

if you are interested in the effective masses relevant to charge  
transport (DOS mass and conductivity mass) in a semiconductor or  
insulator (with a bandgap) you can use the EMAF code  
https://github.com/PatrizioGraziosi/EMAF-code


 From QE you do scf --> nscf (finer grid) --> fs.x to save a bxsf file

Then, the bxsf file can be used to be converted by a routine you can  
find in the link above and used by the EMAF code.


You can write to me for info and support.

Best,
Patrizio




Mayuri Bora  ha scritto:


Dear All,

Can anyone suggest how can i calculate effective mass by using quantum
espresso?

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


* * * D I S C L A I M E R * * *
This e-mail may contain privileged information and is intended  
solely for the individual named. If you are not the named addressee  
you should not disseminate, distribute or copy this e-mail. Please  
notify the sender immediately by e-mail if you have received this  
e-mail in error and destroy it from your system. Though considerable  
effort has been made to deliver error free e-mail messages but it  
can not be guaranteed to be secure or error-free as information  
could be intercepted, corrupted, lost, destroyed, delayed, or may  
contain viruses. The recipient must verify the integrity of this  
e-mail message.

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--

Patrizio Graziosi, PhD

Research Scientist

CNR - ISMN
Institute for the Study of Nanostructured Materials

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