Class: Aims::Wurtzite

Inherits:
Object
  • Object
show all
Includes:
Math
Defined in:
lib/aims/wurtzite.rb

Instance Attribute Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(cation, anion, lattice_const) ⇒ Wurtzite

Initialize the wurtzite Geometry cation and anion are the atomic species occupying the two different sub-lattices. lattice_const specifies the lattice constant



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# File 'lib/aims/wurtzite.rb', line 15

def initialize(cation, anion, lattice_const)
  self.lattice_const = lattice_const
  self.cation = cation
  self.anion = anion
end

Instance Attribute Details

#anion ⇒ Object

Returns the value of attribute anion.



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# File 'lib/aims/wurtzite.rb', line 9

def anion
  @anion
end

#cation ⇒ Object

Returns the value of attribute cation.



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# File 'lib/aims/wurtzite.rb', line 9

def cation
  @cation
end

#lattice_const ⇒ Object

Returns the value of attribute lattice_const.



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# File 'lib/aims/wurtzite.rb', line 9

def lattice_const
  @lattice_const
end

Instance Method Details

#get_bulk ⇒ Object 



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# File 'lib/aims/wurtzite.rb', line 21

def get_bulk
  # The lattice constant
  a = lattice_const
  c = 1.63299*a # sqrt(8/3)a

  # The atoms on a HCP
  as1 = Atom.new(0,0,0,'As')
  as2 = as1.displace(0.5*a, 0.33333*a, 0.5*c)

  ga1 = Atom.new(0.0, 0.0, c*0.386, 'Ga')
  ga2 = ga1.displace(0.5*a,0.33333*a, 0.5*c)

  # The lattice Vectors
  v1 = Vector[1.0, 0.0, 0.0]*a
  v2 = Vector[0.5, 0.5*sqrt(3), 0.0]*a
  v3 = Vector[0.0, 0.0, 1.0]*c

  # The unit cell
  wz = Geometry.new([as1,ga1,as2,ga2], [v1, v2, v3])
  
  # wz.set_miller_indices(millerX, millerY, millerZ)
  return wz
end