def get_3rdO_corr(defect, charge=None, n=100, epsilon=1e0):
""" Function returns scaled 3rd order image charge correction
Reference: S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008)
S. Lany and A. Zunger, Model. Simul. Mater. Sci. Eng. 17, 0842002 (2009)
[Eq. 6, 7 and 11]
Parameters
defect = pylada.vasp.Extract object
charge = charge of point defect. Default 1e0 elementary charge
epsilon = dimensionless relative permittivity
Returns
scaled (1-1/epsilon) third image correction in eV
Note:
1. Function is adopted from Haowei Peng's version in pylada.defects modules
"""
from quantities import elementary_charge, eV, pi, angstrom
from pylada.physics import a0, Ry
## Pgraf's port of the old c-version. (Haowei comments could be faster)
## Anuj_05/22/18: Modified to "third_order" in pylada.crystal.defects
from pylada.crystal.defects import third_order
if charge is None: charge = 1e0
elif charge == 0: return 0e0 * eV
if hasattr(charge, "units"):
charge = float(charge.rescale(elementary_charge))
if hasattr(epsilon, "units"): epsilon = float(epsilon.simplified)
structure = defect.structure
cell = (structure.cell * structure.scale).rescale(a0)
#Anuj_05/22/18: modified to "third_order"
scaled_3rdO = third_order(cell, n) * (4e0*pi/3e0)* Ry.rescale(eV) * charge * charge \
*(1e0- 1e0/epsilon) / epsilon
return scaled_3rdO
def thirdO(latt_vec_array, charge, n):
""" Function returns 3rd order image charge correction, same as LZ fortran script
Reference: S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008)
S. Lany and A. Zunger, Model. Simul. Mater. Sci. Eng. 17, 0842002 (2009)
[Eq. 6, 7]
Parameters
defect = pylada.vasp.Extract object
charge = charge of point defect. Default 1e0 elementary charge
n = precision in integral of Eq. 7 (LZ 2009), larger the better
Returns
third image correction in eV
"""
cell_scale = 1.0 # SKW: In notebook workflow cell parameters are converted to Cartesians and units of Angstroms
cell = (latt_vec_array * cell_scale) * angstrom.rescale(a0)
#Anuj_05/22/18:modified to "third_order"
thirdO = third_order(
cell, n) * (4e0 * pi / 3e0) * Ry.rescale(eV) * charge * charge
return thirdO
def thirdO(defect, charge=None, n=100):
""" Function returns 3rd order image charge correction, same as LZ fortran script
Reference: S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008)
S. Lany and A. Zunger, Model. Simul. Mater. Sci. Eng. 17, 0842002 (2009)
[Eq. 6, 7]
Parameters
defect = pylada.vasp.Extract object
charge = charge of point defect. Default 1e0 elementary charge
n = precision in integral of Eq. 7 (LZ 2009), larger the better
Returns
third image correction in eV
"""
from quantities import elementary_charge, eV, pi, angstrom
from pylada.physics import a0, Ry
## Pgraf's port of the old c-version. Could be faster
## Anuj_05/22/18: modified to "third_order" in pylada.crystal.defects
from pylada.crystal.defects import third_order
if charge is None: charge = 1e0
elif charge == 0: return 0e0 * eV
if hasattr(charge, "units"):
charge = float(charge.rescale(elementary_charge))
structure = defect.structure
cell = (structure.cell * structure.scale).rescale(a0)
#Anuj_05/22/18:modified to "third_order"
thirdO = third_order(
cell, n) * (4e0 * pi / 3e0) * Ry.rescale(eV) * charge * charge
return thirdO