In [1]:

    

%matplotlib nbagg


    

In [3]:

    

import hyperspy.api as hs
from pyeels import eels
import numpy as np
import matplotlib.pyplot as plt
from scipy.signal import convolve


    

In [4]:

    

positions = [[0.3333333333333357,  0.6666666666666643,  0.9996814330926364],
             [0.6666666666666643,  0.3333333333333357,  0.4996814330926362],
             [0.3333333333333357,  0.6666666666666643,  0.3787615522102606],
             [0.6666666666666643,  0.3333333333333357,  0.8787615522102604]]

numbers = [8, 8, 30, 30]

atoms = []
for i, position in enumerate(positions):
    atoms.append(eels.Atom(numbers[i],position))
atoms


    

    
Out[4]:





[<pyeels.eels.Atom at 0x7fa60307a240>,
 <pyeels.eels.Atom at 0x7fa60307a2b0>,
 <pyeels.eels.Atom at 0x7fa60307a2e8>,
 <pyeels.eels.Atom at 0x7fa60307a320>]

In [5]:

    

lattice = np.array([[ 3.2871687359128612, 0.0000000000000000, 0.0000000000000000],
                    [-1.6435843679564306, 2.8467716318265182, 0.0000000000000000],
                    [ 0.0000000000000000, 0.0000000000000000, 5.3045771064003047]])

cell = eels.Cell(lattice = lattice,
                atoms=atoms)


    

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model = eels.ModelSystem(cell=cell)


model.meshgrid(pointDensity=np.array([41, 41, 41]))

model.addParabolicBand(energy_offset=0.0, effective_mass=np.array([-2.45,  -2.45, -2.45]), k_center=np.array([0, 0, 0]))
model.addParabolicBand(energy_offset=3.3, effective_mass=np.array([ 0.29,  0.29,  0.25]), k_center=np.array([0, 0, 0]))

energyBins = np.linspace(3,5,100)

print(model.diffractionGrid()[1])

print(model.cell.brillouinZone)
model.spaceGroup()


    

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s = model.calculateScatteringCrossSection(energyBins, fermiEnergy=1.65, temperature=0)

s.metadata['General']['authors'] = "Sindre R. Bilden"
s.metadata['General']['name'] = "Reference"
s.metadata['General']['notes'] = "ZnO model"
s.metadata['General']['title'] = "Reference"


s.save('../Results/Cecilie/ZnO/41/T0F%.2f.hspy' %(s.metadata['Sample']['system']['fermiEnergy']))


    

In [ ]:

    

s = model.calculateScatteringCrossSection(energyBins, fermiEnergy=3.6, temperature=0)

s.metadata['General']['authors'] = "Sindre R. Bilden"
s.metadata['General']['name'] = "T=0K Ef=3.6eV"
s.metadata['General']['notes'] = "ZnO model"
s.metadata['General']['title'] = "T=0K Ef=3.6eV"
s.save('../Results/Cecilie/ZnO/41/T0F%.2f.hspy' %(s.metadata['Sample']['system']['fermiEnergy']))


    

In [ ]:

    

s = model.calculateScatteringCrossSection(energyBins, fermiEnergy=3.6, temperature=300)

s.metadata['General']['authors'] = "Sindre R. Bilden"
s.metadata['General']['name'] = "T=300K Ef=3.6eV"
s.metadata['General']['notes'] = "ZnO model"
s.metadata['General']['title'] = "T=300K Ef=3.6eV"
s.save('../Results/Cecilie/ZnO/41/T300F%.2f.hspy' %(s.metadata['Sample']['system']['fermiEnergy']))


    

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