From e895e12bc0642939ef16cbc38c3a0d5ead6afb00 Mon Sep 17 00:00:00 2001
From: e3fm8 <wolf.widdra@physik.uni-halle.de>
Date: Wed, 14 Feb 2024 15:31:28 +0100
Subject: [PATCH] add summ rule; added LFO, BFO to materials
---
libhreels/calcHREELS20.py | 4 ++--
libhreels/dielectrics20.py | 8 ++++++++
libhreels/materials20.json | 28 +++++++++++++++++++++++-----
3 files changed, 33 insertions(+), 7 deletions(-)
diff --git a/libhreels/calcHREELS20.py b/libhreels/calcHREELS20.py
index e3bc30e..f01ab6e 100755
--- a/libhreels/calcHREELS20.py
+++ b/libhreels/calcHREELS20.py
@@ -176,8 +176,8 @@ class lambin:
norm=integrate.simps(cropped_spectra, dx=x[areanormalize_xstart+1]-x[areanormalize_xstart])
- else:
- print("not normalized")
+ # else:
+ # print("not normalized")
return xOut[:len(x)], spectrum[:len(x)]/norm
def calcEps(self, x):
diff --git a/libhreels/dielectrics20.py b/libhreels/dielectrics20.py
index af0fc8b..52f3370 100755
--- a/libhreels/dielectrics20.py
+++ b/libhreels/dielectrics20.py
@@ -2,6 +2,7 @@
import matplotlib.pyplot as plt
import numpy as np
from scipy import constants
+from scipy.integrate import cumulative_trapezoid
def plasmaFrequency(n):
'''Returns the plasma frequency for a given doping.'''
@@ -42,6 +43,13 @@ def sigma(eps,w):
'''Returns the complex conductivity for a given eps'''
return (eps-1)*w/1j
+def int_sigma(eps,w):
+ '''Cumulatively integrates the optical conductivity for a given eps'''
+ # Note that one value less is returned than the number of w values.
+ # The following factor depends on the unit cell volume:
+ fac = 0.67e-06
+ return fac*cumulative_trapezoid(np.real(sigma(eps,x)), x=w)
+
def plotDielectrics(x,eps, title=" ", plot_show=True):
'''This method plots a given (x,eps)-dataset as Re/Im(eps), SurfaceLoss and Reflectivity
'''
diff --git a/libhreels/materials20.json b/libhreels/materials20.json
index e9dee5f..2a656ac 100755
--- a/libhreels/materials20.json
+++ b/libhreels/materials20.json
@@ -29,9 +29,9 @@
"Willet": {
"eps": 4.12,
"wTO": [188.0, 427.0, 495.72, 650.79, 708.2],
- "gTO": [0.4, 5.0, 3.8, 22.5, 55.3],
- "wLO": [276.4, 596.1, 495.5, 744.1, 702.2],
- "gLO": [3.7, 7.2, 3.8, 12.1, 66.0],
+ "gTO": [ 0.4, 5.0, 3.8, 22.5, 55.3],
+ "wLO": [276.4, 495.5, 596.1, 702.2, 744.1],
+ "gLO": [ 3.7, 7.2, 3.8, 12.1, 66.0],
"reference": "Willet-Gies'14",
"name": "LaAlO_3"
},
@@ -132,9 +132,9 @@
"STO_DEG1": {
"eps": 5.14285,
"wTO": [ 98.0 , 174.367 , 548.821, 0.0 ],
- "gTO": [ 62.488 , 9.89216, 25.0 , -100 ],
+ "gTO": [ 62.488 , 9.89216, 25.0 , 100 ],
"wLO": [171.679 , 475.624 , 817.369, 200 ],
- "gLO": [ 6.11124, 29.9772 , 60.0 , 0.0 ],
+ "gLO": [ 6.11124, 29.9772 , 60.0 , 100 ],
"reference": "not working",
"name": "SrTiO_3"
},
@@ -201,6 +201,24 @@
"reference": "Weaver'75, Seignac'72",
"name": "Platinum"
},
+ "LaFeO3": {
+ "eps": 4.74,
+ "wTO": [154.45,222.25, 533.10],
+ "gTO": [ 17.4, 47.6, 49.9 ],
+ "wLO": [183.57,479.18, 670.46],
+ "gLO": [ 15.3, 38.2, 43.7 ],
+ "reference": "Oelschläger'24",
+ "name": "LaFeO_3"
+ },
+ "BiFeO3": {
+ "eps": 5.17,
+ "wTO": [163.93,286.97, 529.86],
+ "gTO": [ 20.0, 58.8, 44.7 ],
+ "wLO": [174.61,479.39, 609.05],
+ "gLO": [ 10.5, 66.1, 54.6 ],
+ "reference": "Oelschläger'24",
+ "name": "BiFeO_3"
+ },
"test": {
"eps": 5.25,
"wTO": [493.7, -10.0],
--
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