Magnetic and DFT+U calculations of SrVO3

 

Peter Blaha

Institute of Materials Chemistry
TU Wien

 

PBE+U calculations (non-magnetic):

 

 mkdir pbe+u; cd pbe+u; cp ../pbe/pbe.struct pbe+u.struct

  instgen_lapw -nm
 
  init_lapw -b -sp
 
  cp $WIENROOT/SRC_templates/template.indm pbe+u.indm
 
  cp $WIENROOT/SRC_templates/template.inorb pbe+u.inorb
 
  $EDITOR pbe+u.indm
 
  select only the second atom (V), l=2
 
  $EDITOR pbe+u.inorb
 
  select only the second atom (V), l=2
 
  U = 5eV = 0.368 Ry
 
  runsp_c_lapw -orb
 
  plot DOS, optic, bands
 
 all commands get -up
 
 x lapw1 -band -orb -up/-dn

 

PBE+U calculations (ferromagnetic):

  mkdir pbe+u; cd pbe+u-fm; cp ../pbe/pbe.struct pbe+u-fm.struct
 
  instgen_lapw
 
  init_lapw -b -sp

  cp $WIENROOT/SRC_templates/template.indm pbe+u.indm

  cp $WIENROOT/SRC_templates/template.inorb pbe+u.inorb

  $EDITOR pbe+u-fm.indm

  select only the second atom (V), l=2

  $EDITOR pbe+u-fm.inorb

  select only the second atom (V), l=2

  U = 5eV = 0.368 Ry

  runsp_lapw -orb

  plot DOS, optic, bands

 all commands get -up/-dn and must be executed twice

 x lapw1 -band -orb -up/-dn

 

PBE+U calculations (antiferromagnetic):

 

  mkdir pbe+u-afm; cd pbe+u-afm; cp ../pbe/pbe.struct pbe+u-afm.struct
 
  x supercell # 2x2x2, no shift/vacuum; F lattice

  cp pbe+u-afm_super.struct pbe+u-afm.struct
 
$EDITOR pbe+u-afm.struct # name the two V-atoms as "V 1" and “V2”
 
  instgen_lapw -ask  # select nm for Sr,O, up/dn for V1/V2
 
  init_lapw -b -sp
 
  cp $WIENROOT/SRC_templates/template.indm pbe+u-afm.indm
 
  cp $WIENROOT/SRC_templates/template.inorb pbe+u-afm.inorb
 
  $EDITOR pbe+u-afm.indm
 
  select only the second atom (V), l=2
 
  $EDITOR pbe+u-afm.inorb
 
  select only the second atom (V), l=2
 
  U = 5eV = 0.368 Ry
 
  runsp_lapw -orb
 
  plot DOS, optic, bands

 only spin-up necessary, since V1(up)=V2(dn) and vice versa

 

Reference: https://www.icts.res.in/media/uploads/MediaLibrary/blaha-2014_correlated_school-bangalore-exercises.pdf