[Pw_forum] Silicon DOS issue - Pw_forum Digest, Vol 115, Issue 18
Xufeng Wang
wang159 at purdue.edu
Sun Feb 19 21:59:41 CET 2017
Hi Nicki,
Thanks for your input!
Regards,
Xufeng
On Sun, Feb 19, 2017 at 6:00 AM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: carrier lifetime, diffusion length, mobility (HASSAN
> AHMOUM) (Abdullah N. Albarakati)
> 2. Re: carrier lifetime, diffusion length, mobility (HASSAN
> AHMOUM) (Nicola Marzari)
> 3. Re: Silicon DOS issue - Pw_forum Digest, Vol 115, Issue 18
> (nicvok)
> 4. Units in Vc-relax (Manu Hegde)
> 5. Re: Units in Vc-relax (stefano de gironcoli)
> 6. Re: Units in Vc-relax (Manu Hegde)
> 7. upcoming workshops, summer schools and how to find them?
> (Christoph Wolf (??????))
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 18 Feb 2017 12:22:11 +0000
> From: "Abdullah N. Albarakati" <anbarakati at uqu.edu.sa>
> Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility
> (HASSAN AHMOUM)
> To: PWSCF Forum <pw_forum at pwscf.org>, "eariel99 at gmail.com"
> <eariel99 at gmail.com>
> Message-ID:
> <5ED2E303D4C23C408E21E279D5D179E7CB9DE062 at UQUMB01.UQU.LOCAL>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Eduardo Menendez,
>
> Thank you very much,
>
> so far, I follow your recommendation and I will feedback with my finding,
>
> Best wishes,
> ________________________________
> From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
> of Eduardo Menendez [eariel99 at gmail.com]
> Sent: Thursday, February 16, 2017 3:40 PM
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility
> (HASSAN AHMOUM)
>
> Dear all,
> The mentioned equations are just for for ZnO, and they use some
> experimental values of the conductivity. However, the method can be
> replicated for other II-VI or III-V compounds. I would not dare to
> replicate it for a different class of material.
>
> Computing directly the carrier lifetime is mainly a matter of
> eletron-phonon interactions and electron-defect interaction, and
> electron-hole recombination. All of them could be done with the help of
> Quantum ESPRESSO, using auxiliary codes, but I do not know any
> implementation to do it.
> I hope someone hast and cat share it.
>
> Eduardo Menendez-Proupin
>
>
> ---------- Mensaje reenviado ----------
> From: HASSAN AHMOUM <h.ahmoum at gmail.com<mailto:h.ahmoum at gmail.com>>
> To: pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>
> Cc:
> Date: Wed, 15 Feb 2017 16:10:10 +0100
> Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility
> Dear Abdullah
>
> Yes you can calculate indirectly all this parameter's by using Boltztrap
> code.
>
> Boltztrap give you as output file ( carrier concentration,
> conductivity/carrier lifetime)
>
> so by using this equation [1] you can calculate carrier lifetime
>
> [1]:K.P.Ong, D.J.Singh, P.Wu, Phys. Rev. B 83 (2011) 115110.
>
> carrier lifetime=2.53*(10^-5)*(T^-1)*(n^(-1/3)) [1]
>
> were T:temperatur, n: carrier concentration.
>
> and if u want calculate mobility use this equation :
>
> mobility=conductivity/(charge elementaire*carrier concentration)
>
> i think if you have this parameters you can calculate diffusion length.
>
>
>
>
>
>
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> ------------------------------
>
> Message: 2
> Date: Sat, 18 Feb 2017 14:13:40 +0100
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility
> (HASSAN AHMOUM)
> To: PWSCF Forum <pw_forum at pwscf.org>, "eariel99 at gmail.com"
> <eariel99 at gmail.com>
> Message-ID: <7ee0eabc-9615-7521-a56b-de4586e8c9bc at epfl.ch>
> Content-Type: text/plain; charset=windows-1252; format=flowed
>
> On 18/02/2017 13:22, Abdullah N. Albarakati wrote:
> > Dear Eduardo Menendez,
> >
> > Thank you very much,
> >
> > so far, I follow your recommendation and I will feedback with my finding,
> >
> > Best wishes,
>
> It would be best to start from reading 2016 arxiv review on electron-phonon
> interactions et al. by Giustino.
>
> It is, though, advanced material - but approximated models are
> of limited use.
>
> nicola
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 18 Feb 2017 14:28:06 +0100
> From: nicvok <nicvok at freenet.de>
> Subject: Re: [Pw_forum] Silicon DOS issue - Pw_forum Digest, Vol 115,
> Issue 18
> To: pw_forum at pwscf.org
> Message-ID: <98B6E39E-62CF-4F75-8B54-E460E06B6D21 at freenet.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Xufeng,
>
> from a first view your results seem reliable.
> Indeed you are right that for an isolated, k-isotropic band one would
> expect a sqrt(E) behaviour of the DOS near the band bottom (for perfect
> sampling and integration :D). I think if you are not to harsh with
> yourself, you can see this in your calculations for the first 80meV.
> Have in mind that depending on your calculation (LDA/GGA, strained etc..)
> a band folds in around 100-150meV above the CBM and changes the
> sqrt(E)-behaviour.
> Second the ?effective mass? is strictly speaking k-dependent as 1/m
> \propto del^2 E_{k} / del k^2 \propto del/del k v_{k}, as you can see in
> fig 3
>
> https://img2.picload.org/image/rowwrwir/1.png <https://img2.picload.org/
> image/rowwrwir/1.png>
>
> where v_k is shown 100meV above the CBM. I used only a coarse mesh of
> ~4000k, but get similar results as you. Ignoring the oscillations, the
> dependence of DOS^2 is almost linear, too.
>
> So again, it depending on what you want to calculate afterwards, your
> results look pretty okay.
>
> bests,
> Nicki
>
> DTU Denmark, CAMd
>
> > Am 18.02.2017 um 12:00 schrieb pw_forum-request at pwscf.org:
> >
> > Message: 3
> > Date: Fri, 17 Feb 2017 21:05:59 -0500
> > From: Xufeng Wang <wang159 at purdue.edu <mailto:wang159 at purdue.edu>>
> > Subject: [Pw_forum] Silicon DOS issue
> > To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> > Message-ID:
> > <CAH5zo9+vg-7TfvrM2hC+6n_AjtZBU7dXpfHythuiM_BoBAP2hA@
> mail.gmail.com <mailto:CAH5zo9+vg-7TfvrM2hC+6n_AjtZBU7dXpfHythuiM_
> BoBAP2hA at mail.gmail.com>>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear community,
> >
> > I am unable to obtain the square root energy dependency of the bulk
> Silicon
> > conduction band DOS, despite using a fine k grid (100x100x100).
> >
> > I expect the DOS near conduction band edge (below the second conduction
> > band of silicon) has a square root dependence with energy. I plotted out
> > the (DOS)^2 vs energy I obtained here: http://imgur.com/a/Wu07z <
> http://imgur.com/a/Wu07z>
> >
> > As you can see, (DOS)^2 vs. energy is not linear, meaning DOS is not
> having
> > a square root dependence with energy. Is this an known problem or am I
> > doing something wrong? Here is the nscf calculation input deck:
> >
> > -------
> >
> > &control
> >
> > prefix='silicon',
> >
> > pseudo_dir='../pseudo/'
> >
> > outdir = './results',
> >
> > tstress=.false.,
> >
> > tprnfor=.false.,
> >
> > calculation = 'nscf',
> >
> > verbosity='high',
> >
> > /
> >
> > &system
> >
> > ibrav= 2, celldm(1) =10.2623466921, nat= 2, ntyp= 1,
> >
> > ecutwfc = 30.0, ecutrho=300.0, input_dft='PBE', nbnd = 8,
> >
> > /
> >
> > &electrons
> >
> > diagonalization = 'david',
> >
> > conv_thr = 1d-08,
> >
> > mixing_mode = 'plain',
> >
> > mixing_beta = 0.7,
> >
> > /
> >
> > ATOMIC_SPECIES
> >
> > Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF
> >
> > ATOMIC_POSITIONS
> >
> > Si 0.00 0.00 0.00
> >
> > Si 0.25 0.25 0.25
> >
> > K_POINTS automatic
> >
> > 100 100 100 0 0 0
> > -------
> >
> > Thanks!
> >
> > Xufeng
>
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> ------------------------------
>
> Message: 4
> Date: Sat, 18 Feb 2017 10:47:40 -0500
> From: Manu Hegde <mhegde at uwaterloo.ca>
> Subject: [Pw_forum] Units in Vc-relax
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <CA+g44Duf4U=u=w2wu7Zm0aHWpYcWSF7P1K+QeJ5tYe7pKBaZxg at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello All,
>
> I have performed some vc-relax calculations at the end I am getting,
>
> (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01)
>
> What are the units of above quantities?. Hope I will get some answer.
>
> Thanks and Regards,
> Manu
>
> (University of Waterloo)
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> ------------------------------
>
> Message: 5
> Date: Sat, 18 Feb 2017 17:04:13 +0100
> From: stefano de gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] Units in Vc-relax
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <8bcdfee4-b5b3-976d-00a1-2e52639a3be3 at sissa.it>
> Content-Type: text/plain; charset="windows-1252"
>
> On 18/02/2017 16:47, Manu Hegde wrote:
> > Hello All,
> >
> > I have performed some vc-relax calculations at the end I am getting,
> >
> > (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01)
> ryd , ryd/a.u., kbar
>
> HTH
>
> stefano
> >
> > What are the units of above quantities?. Hope I will get some answer.
> >
> > Thanks and Regards,
> > Manu
> >
> > (University of Waterloo)
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
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> ------------------------------
>
> Message: 6
> Date: Sat, 18 Feb 2017 21:36:40 -0500
> From: Manu Hegde <mhegde at uwaterloo.ca>
> Subject: Re: [Pw_forum] Units in Vc-relax
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CA+g44DvKU-MBF9KrNVZC0ScWV+3_imi+ep60_ymKCEo3gGZ++A at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thank you!
>
> On Sat, Feb 18, 2017 at 11:04 AM, stefano de gironcoli <degironc at sissa.it>
> wrote:
>
> > On 18/02/2017 16:47, Manu Hegde wrote:
> >
> > Hello All,
> >
> > I have performed some vc-relax calculations at the end I am getting,
> >
> > (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01)
> >
> > ryd , ryd/a.u., kbar
> >
> > HTH
> >
> > stefano
> >
> >
> > What are the units of above quantities?. Hope I will get some answer.
> >
> > Thanks and Regards,
> > Manu
> >
> > (University of Waterloo)
> >
> >
> > _______________________________________________
> > Pw_forum mailing listPw_forum at pwscf.orghttp://p
> wscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 7
> Date: Sun, 19 Feb 2017 07:00:40 +0000
> From: Christoph Wolf(??????) <chwolf at postech.ac.kr>
> Subject: [Pw_forum] upcoming workshops, summer schools and how to find
> them?
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID:
> <PS1PR0401MB1977C6651C06522A9F11DD248E5F0 at PS1PR0401MB1977.
> apcprd04.prod.outlook.com>
>
> Content-Type: text/plain; charset="ks_c_5601-1987"
>
> Dear all!
>
> I apologize for this slightly off-topic question. I was wondering if
> anyone is aware of upcoming workshops or summer schools in the Asian
> region? I have seen that the QE homepage lists pasts workshops with links
> to the materials but I was unable to find upcoming workshops. My
> self-teaching has only brought me so far and I would love to attend one in
> the near future!
>
> Sorry again for the non-technical question and have a great Sunday!
>
> Chris
>
>
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> End of Pw_forum Digest, Vol 115, Issue 19
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>
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