[Pw_forum] phosphorene monolayer

[Gautam Gaddemane]

4.45 A and 3.26 A and a band gap of 0.67eV.

GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
UNIVERSITY OF TEXAS AT DALLAS

On Thu, Oct 5, 2017 at 3:28 PM, Matthieu Fortin-Deschênes <
matthieu.fortin-deschenes at polymtl.ca> wrote:

> What values of lattice parameters and band gap did you get? With LDA
> you expect some differences compared to experimental values.
>
> Matthieu
>
> Gautam Gaddemane <gautamg88 at gmail.com> a écrit :
>
> > Dear All,
> >
> > I am trying to calculate the bands tructure for monolayer phosphorene
> and I
> > am just a week old in using quantum espresso.
> >> From the bulk unit cell I prepared an input file to relax the structure
> but
> > I was not able to get a good lattice constant nor a good band gap. It
> would
> > be very helpful if someone would guide me in this procedure.
> > I have attahced the file I used to relax in this email
> >
> >
> > &CONTROL
> >   calculation='vc-relax',
> >   outdir='./',
> >   prefix='calc',
> >   pseudo_dir='./',
> >   verbosity='high',
> > /
> >
> > &SYSTEM
> >   ibrav=0,
> >   celldm(1)= 8.276999830d0
> >   nat=4,
> >   ntyp=1,
> >   ecutwfc=60,
> >   ecutrho=360,
> >   input_dft='lda',
> >   occupations='smearing',
> >   smearing='mv',
> >   degauss=0.005d0,
> > /
> >
> > &ELECTRONS
> >   conv_thr=1d-06,
> >   mixing_beta=0.7d0,
> > /
> > &IONS
> >   ion_dynamics='bfgs'
> > /
> >
> > &CELL
> >   cell_dynamics='bfgs'
> >   cell_dofree='2Dshape'
> > /
> > ATOMIC_SPECIES
> >   P 30.973800d0 P.pw-mt_fhi.UPF
> >
> > ATOMIC_POSITIONS {crystal}
> >
> >  P  0.090000004         0.000000000         0.050195117
> >  P  0.909999967         0.000000000         0.949804902
> >  P  0.590000033         0.500000000         0.949804902
> >  P  0.409999996         0.500000000         0.050195117
> >
> > K_POINTS {automatic}
> >
> >   12 12 1 0 0 0
> >
> > CELL_PARAMETERS {alat}
> >
> >      1.0000000000000000    0.0000000000000000    0.0000000000000000
> >      0.0000000000000000    0.7511415530000000    0.0000000000000000
> >      0.0000000000000000    0.0000000000000000   4.68036529200000000
> >
> >
> > thank you
> > Gautam
> >
> > GAUTAM GADDEMANE
> > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
> > UNIVERSITY OF TEXAS AT DALLAS
>
>
>
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