[Pw_forum] Regarding symmetry of 2D materials with substitution

Giovanni Cantele giovanni.cantele at spin.cnr.it
Tue Jan 26 10:04:45 CET 2016

I’ve not well understood your problem. Are you doing kind of vc-relax calculations in the presence of impurities and the unit cell changes from hexagonal to something else? Or are you loosing, after doping, some symmetries that you find in the case of pristine graphene?


> On 25 Jan 2016, at 19:04, Kondaiah Samudrala <konda.physics at gmail.com> wrote:
> Dear all,
> Primary, I am struggling to make  direct substitute of a transition metal to  graphene 2D mono layer (in different concentration levels with 4X4X1 super cell). Precisely, except from single atom substitution, all the other output file changes their symmetry from hexagonal structure. 
> Here, I am confusing that the above effect is mainly from substitution or any other  ??? (My supercell calculations with out substitution were successful with hexagonal symmetries)
> or
> Shall I go for calculations with non-hexagonal structures of 2D materials+direct substitutions ?? 
> Please help me in this regard. Thanks in advance
> S. Applakondaiah
> Researcher
> Korea
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Giovanni Cantele, PhD
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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