diff --git a/README.md b/README.md
index a0c067b5d7514dff255756f948d0465e5295fab6..b4b3fc69f95208c6f1cbe8ea451ff668d3287e1f 100644
--- a/README.md
+++ b/README.md
@@ -55,7 +55,7 @@ The following methods are defined within the class:
These routines are based on the publication "Computation of the surface electron-energy-loss spectrum in specular geometry for an arbitrary plane-stratified medium" by P. Lambin, J.-P. Vigneron, and A. A. Lucas, in the Journal "Computer Physics Communications 60, 351-64(1990)".
-The code is modified to comply with Fortran90 and wraped to python function. See the example in calcHREELS1.py for NiO(001). The parameters for epsilon_infinity "eps": 5.25, as well as frequency and width for the TO phonon, "wTO": [393.7], "gTO": [10.8], and the LO phonon, "wLO": [584.7], "gLO": [10.8], need to be specified.
+The code is modified to comply with Fortran90 and wraped to python functions. See the example in Examples/calcHREELS1.py for NiO(001). The parameters for epsilon_infinity "eps": 5.25, as well as frequency and width for the TO phonon, "wTO": [393.7], "gTO": [10.8], and the LO phonon, "wLO": [584.7], "gLO": [10.8], need to be specified.
Complex calculations for perovskite oxides are provided in the examples calcHREELS2.py and calcHREELS3.py.
diff --git a/dist/libhreels-2.0.1-py3-none-any.whl b/dist/libhreels-2.0.1-py3-none-any.whl
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diff --git a/libhreels/calcHREELS20.png b/libhreels/calcHREELS20.png
index 2bac0b5884373fa7917565db9fe2a7b59e5f5d7a..d0332c96bfb10e992d8b4283e2bbb260c759c8d7 100644
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diff --git a/libhreels/calcHREELS20.py b/libhreels/calcHREELS20.py
index 273908805d926669527625d065894cce5816dbf6..e3bc30ea3d8735905c3539d81b44109c07668bd2 100755
--- a/libhreels/calcHREELS20.py
+++ b/libhreels/calcHREELS20.py
@@ -73,9 +73,6 @@ def addDrude(wLOPlasma, gLOPlasma, material, gTOPlasma='None'):
if gTOPlasma == 'none':
gTOPlasma = gLOPlasma
newMaterial = deepcopy(material)
- # To select the Drude response, the Lambin Fortran code requires a negative first oscillator frequency
- # which is then interpreted as plasma frequency.
- # The values of the former LO parameter are irrelevant (but need to be provided).
try:
if len(newMaterial['wTO']) > 0:
newMaterial['wTO'] += [0.]
@@ -198,52 +195,19 @@ def myMain():
import os
x = np.linspace(-100.,1000,400)
- x2 = np.linspace(-100.,1000,2400)
-
-
material = {'eps': 4.,
- 'wTO': [0], 'gTO': [20], 'wLO': [598.7], 'gLO': [20],
- }
-
- print("Ag imported as: ", importMaterials('Ag'))
+ 'wTO': [0], 'gTO': [20], 'wLO': [598.7], 'gLO': [20]}
film1 = lambin(film=[[material,10000.]])
film1.temperature = 100
- #xs, spectrum = film1.calcSurfaceLoss(x)
- xs, spectrum = film1.calcHREELS(x,normalized=False,areanormalized=False)
- xs1, spectrum1 = film1.calcHREELS(x2,normalized=False,areanormalized=False)
- xs2, spectrum2 = film1.calcHREELS(x,areanormalized=True)
- xs3, spectrum3 = film1.calcHREELS(x2,areanormalized=True)
-
- norm_test=integrate.simps(spectrum, dx=xs[2]-xs[1])/(max(xs)-min(xs))
- norm_test1=integrate.simps(spectrum1, dx=xs1[2]-xs1[1])/(max(xs1)-min(xs1))
- norm_test2=integrate.simps(spectrum2, dx=xs2[2]-xs2[1])/(max(xs2)-min(xs2))
- norm_test3=integrate.simps(spectrum3, dx=xs3[2]-xs3[1])/(max(xs3)-min(xs3))
- print(norm_test,norm_test1,norm_test2,norm_test3)
- print(xs[2]-xs[1],xs1[2]-xs1[1],xs2[2]-xs2[1],xs3[2]-xs3[1])
-
- plt.plot(xs[:-1],spectrum[:-1], label='normalized=Flase, '+str(len(x))+' points, E0 at '+str(max(spectrum)))
- plt.plot(xs1[:-2],spectrum1[:-2], label='normalized=Flase, '+str(len(x2))+' points, E0 at '+str(max(spectrum1)))
- plt.plot(xs2[:-10],spectrum2[:-10],label='area normalized=True, '+str(len(x))+' points, E0 at '+str(max(spectrum2)))
- plt.plot(xs3[:-20],spectrum3[:-20],label='area normalized=True, '+str(len(x2))+' points, E0 at '+str(max(spectrum3)))
-
- print('spec2/spec0=', max(spectrum2)/max(spectrum))
- print('spec3/spec0=', max(spectrum3)/max(spectrum))
- print('spec0/spec2=', max(spectrum)/max(spectrum2))
- print('spec0/spec3=', max(spectrum)/max(spectrum3))
-
- # pureDrude = {'eps': 4.,
- # 'wTO': [-400], 'gTO': [-20], 'wLO': [0], 'gLO': [0],
- # }
- # film2 = lambin(film=[[pureDrude,10000.]])
- # film2.temperature = 100
- # xs, spectrum = film2.calcSurfaceLoss(x)
- # plt.plot(xs,spectrum,'g-.', label='pure Drude 400')
-
+ xs, spectrum = film1.calcHREELS(x,normalized=True,areanormalized=False)
+ plt.plot(xs[:-1],spectrum[:-1], label='normalized=False')
plt.ylabel('Surface Loss')
plt.xlabel('Energy Loss (cm$^{-1}$)')
- plt.legend(title=r'Plasma frequency')
+ plt.ylim(bottom=0)
+ plt.title('Bulk plasmon at 600 cm-1')
+ # plt.legend(title=r'Plasma frequency')
plt.text(0.99, 0.01,os.path.basename(__file__), fontsize=10, ha='right', va='bottom', transform=plt.gcf().transFigure)
output_filename = os.path.splitext(__file__)[0] + '.png'
diff --git a/libhreels/dielectrics20.py b/libhreels/dielectrics20.py
index 39b8ff1527386f4a275faba7b0b3605edaa0007f..af0fc8be71bb2d211f0bafda301fc417fd7b92cd 100755
--- a/libhreels/dielectrics20.py
+++ b/libhreels/dielectrics20.py
@@ -1,36 +1,32 @@
# Testing dielectric models and their surface loss function
import matplotlib.pyplot as plt
import numpy as np
-from numpy import real, imag, sqrt
from scipy import constants
-
-def doping2chargecarrierdensity(doping): #use doping in percentage by mass, not volume
- '''Returns the charge carrier density for a given doping in percentage of mass.'''
- return float(doping*3.31664067935517E+020*1E6) # doping[%] * charge carrier/cm^3 * 1E6 = n_e [m^-3]
-
-def doping2plasmaFrequency(doping,epsInfinity=1.): #use doping in percentage by mass, not volume
- '''Returns the plasma frequency for a given doping in percentage of mass.'''
+def plasmaFrequency(n):
+ '''Returns the plasma frequency for a given doping.'''
+ # Note that the function parameter is actually n/m, the charge carrier density
+ # over the band mass in units of electron mass in vacuum.
eps_0 = constants.value("vacuum electric permittivity")
e = constants.value('elementary charge')
m_e = constants.value('electron mass')
- c = constants.value('speed of light in vacuum')
- eps_r = epsInfinity
- n_e = doping2chargecarrierdensity(doping)
-
- w_P = np.sqrt(n_e*e*e/(eps_r*eps_0*m_e)) #Hz
+ w_P = np.sqrt(n*e*e/(eps_0*m_e)) #Hz
w_P = w_P /1E+12 * 33.35641 #Hz -> THz -> cm^-1
return w_P
-
-def doping2surfacePlasma(doping,epsInfinity=1.):
- '''Returns the surface plasma frequency in cm-1 for a doping
- given by the argument in cm-3'''
- return np.sqrt(doping)*1.8817885780819758e-06/np.sqrt(1+epsInfinity)
+# def doping2chargecarrierdensity(doping): #use doping in percentage by mass, not volume
+# '''Returns the charge carrier density for a given doping in percentage.'''
+# return float(doping*3.31664067935517E+020*1E6) # doping[%] * charge carrier/cm^3 * 1E6 = n_e [m^-3]
+
+# def doping2plasmaFrequency(doping):
+# '''Returns the plasma frequency for a given doping.'''
+# n = doping2chargecarrierdensity(doping)
+# return plasmaFrequency(n)
+
def loss(eps):
'''Returns the loss function for a given eps'''
- return np.imag(eps) #HHE changed former sign
+ return np.imag(-1/eps)
def surfaceLoss(eps):
'''Returns the surface loss function for a given eps'''
@@ -56,7 +52,7 @@ def plotDielectrics(x,eps, title=" ", plot_show=True):
axs[0].legend()
axs[0].set_ylabel('Dielectric Function')
- axs[1].plot(x, surfaceLoss(eps), lineStyle='-', label='Loss function')
+ axs[1].plot(x, surfaceLoss(eps), linestyle='-', label='Loss function')
axs[1].set_ylabel('Surface Loss Function')
axs[1].set_ylim([-0.10,None])
@@ -97,7 +93,7 @@ class drude:
self.gamma_p = gamma_p
self.gamma_0 = gamma_0
- print("called drude with w_P, g_P, g_0:", omega_p, gamma_p, gamma_0)
+ #print("called drude with w_P, g_P, g_0:", omega_p, gamma_p, gamma_0)
def eps(self,w):
@@ -126,7 +122,7 @@ class cole_davidson:
self.gamma_0 = gamma_0
self.beta = beta
- print("called coledavidson with w_P, g_P, g_0, beta:", omega_p, gamma_p, gamma_0, beta)
+ #print("called coledavidson with w_P, g_P, g_0, beta:", omega_p, gamma_p, gamma_0, beta)
def eps(self,w):
@@ -161,7 +157,7 @@ class cole_cole:
self.gamma_0 = gamma_0
self.beta = beta
- print("called colecole with w_P, g_P, g_0, beta:", omega_p, gamma_p, gamma_0, beta)
+ #print("called colecole with w_P, g_P, g_0, beta:", omega_p, gamma_p, gamma_0, beta)
def eps(self,w):
newW = np.where(w==0, 0.000567894, w) # Avoid zeros to avoid devision by zero
diff --git a/pyproject.toml b/pyproject.toml
index 5689884318f28d7199dd427c5eba8693e9e6bb63..5a0680d21cb17803be74709cf4730b177342ef1f 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
[tool.poetry]
name = "libhreels"
-version = "2.0.0"
+version = "2.0.1"
description = "Handling, simulating, and plotting HREELS and Auger spectroscopy data"
authors = ["Wolf Widdra <wolf.widdra@physik.uni-halle.de>"]
include = ["*./libhreels/*"]