From 7868ba585543589ffcc00079e3d91efd526d37f3 Mon Sep 17 00:00:00 2001
From: kamischi <karl-michael.schindler@web.de>
Date: Fri, 28 Jun 2024 00:27:19 +0200
Subject: [PATCH] update input files
---
Python code/data/materials20.json | 260 ++++++++++++++++++++++++++++++
tests/inputFiles/eelsin004 | 7 +-
tests/inputFiles/eelsin005 | 7 +-
tests/inputFiles/eelsin006 | 4 +-
tests/inputFiles/eelsin007 | 4 +-
tests/inputFiles/eelsin008 | 6 +-
tests/inputFiles/eelsin009 | 2 +-
tests/inputFiles/eelsin011 | 4 +-
tests/inputFiles/eelsin015 | 26 ++-
9 files changed, 286 insertions(+), 34 deletions(-)
create mode 100644 Python code/data/materials20.json
diff --git a/Python code/data/materials20.json b/Python code/data/materials20.json
new file mode 100644
index 0000000..c5658b2
--- /dev/null
+++ b/Python code/data/materials20.json
@@ -0,0 +1,260 @@
+{
+ "NiO": {
+ "eps": 5.25,
+ "wTO": [393.7],
+ "gTO": [10.8],
+ "wLO": [584.7],
+ "gLO": [10.8],
+ "reference": "Schumann'22",
+ "name": "NiO"
+ },
+ "BaO": {
+ "eps": 3.7,
+ "wTO": [145.0],
+ "gTO": [46.0],
+ "wLO": [422.0],
+ "gLO": [56.0],
+ "reference": "Goian'18",
+ "name": "BaO"
+ },
+ "BaO_2": {
+ "eps": 3.7,
+ "wTO": [145.0],
+ "gTO": [46.0],
+ "wLO": [414.0],
+ "gLO": [56.0],
+ "reference": "...",
+ "name": "BaO"
+ },
+ "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, 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"
+ },
+ "STO": {
+ "eps": 5.14285,
+ "wTO": [ 98.0 , 174.367 , 548.821 ],
+ "gTO": [ 62.488 , 9.89216, 25.0 ],
+ "wLO": [171.679 , 475.624 , 817.369 ],
+ "gLO": [ 6.11124, 29.9772 , 60.0 ],
+ "reference": "Crandles'99",
+ "name": "SrTiO_3"
+ },
+ "Crandles99_2e18_80K": {
+ "eps": 5.16,
+ "wTO": [ 50.5 , 174.2 , 548.9 ],
+ "gTO": [ 16 , 6.0 , 10.0 ],
+ "wLO": [171.56 , 481.0 , 805.7 ],
+ "gLO": [ 4.8 , 5.35 , 29.0 ],
+ "reference": "Crandles'99 2e18 80K",
+ "name": "SrTiO_3"
+ },
+ "Crandles99_2e18_300K": {
+ "eps": 5.14,
+ "wTO": [93.9831, 173.175, 543.346 ],
+ "gTO": [25.8272, 8.42197, 17.5385 ],
+ "wLO": [169.788, 474.634, 795.385 ],
+ "gLO": [ 4.9, 7.07977, 28.3571 ],
+ "reference": "Crandles'99 2e18 300K",
+ "name": "SrTiO_3"
+ },
+ "Crandles99_2e19_80K": {
+ "eps": 5.1,
+ "wTO": [50.0211, 173.071, 548.723],
+ "gTO": [34.8738, 5.00001, 10.0],
+ "wLO": [ 170.94, 493.881, 823.411],
+ "gLO": [4.69999, 15.3783, 52.6903],
+ "reference": "Crandles'99 2e19 80K",
+ "name": "SrTiO_3"
+ },
+ "Gervais": {
+ "eps": 5.2,
+ "wTO": [ 88.5533 , 175.999 , 543.0 ],
+ "gTO": [ 27.9999 , 5.99999, 18.7496 ],
+ "wLO": [171.967 , 475.999 , 796.556 ],
+ "gLO": [ 3.09999, 4.62163, 25.0 ],
+ "reference": "Gervais'93",
+ "comment": "300 K",
+ "name": "Gervais_SrTiO_3"
+ },
+ "Gervais_doped": {
+ "eps": 5.01,
+ "wTO": [ 93.0 , 175.99 , 547.99 ],
+ "gTO": [ 42.874 , 8.9935, 18.999 ],
+ "wLO": [172.79 , 472.53 , 795.0 ],
+ "gLO": [ 4.1918, 9.9999, 26.0 ],
+ "reference": "Gervais'93",
+ "comment": "300 K",
+ "name": "SrTiO_3"
+ },
+ "J0B04": {
+ "eps": 5.2,
+ "wTO": [60, 171.8, 531.97],
+ "gTO": [80, 30, 17.706],
+ "wLO": [170.9, 481, 814.92],
+ "gLO": [53.6, 13.3 , 36.497],
+ "reference": "Fit to J0B04",
+ "name": "SrTiO_3"
+ },
+ "Fitted_EBE02" : {
+ "eps": 5.2,
+ "wTO": [94.85, 178.28, 528.921],
+ "gTO": [2.00, 9.14, 18.73],
+ "wLO": [176.49, 476.26, 833.7236],
+ "gLO": [10.43, 18.26 , 52.63],
+ "reference": "Fit by HHE",
+ "name": "Fitted_EBE02_300K"
+ },
+ "Fitted_EBE02_210914" : {
+ "eps": 3.024434,
+ "wTO": [147.877698, 175.0514, 531.3065],
+ "gTO": [5.02880219, 13.73305, 18.76442],
+ "wLO": [168.951344, 475.621265, 833.761677],
+ "gLO": [10.0004693, 19.75355, 60.70802],
+ "reference": "Fit by HHE, 0.05% doped, 300K, last updated: 210916",
+ "name": "Fitted_EBE02_300K"
+ },
+ "Fitted_K7701_210916" : {
+ "eps": 4.57655596,
+ "wTO": [50.0211, 174.060581, 534.354046],
+ "gTO": [1.56852054, 8.17815492, 12.6232742],
+ "wLO": [171.56, 482.400957, 820.342514],
+ "gLO": [8.52832484, 21.0070097, 58.6519913],
+ "reference": "Fit by HHE, 0.05% doped, 114K, last updated: 210917",
+ "name": "Fitted_K7701_100K"
+ },
+
+
+ "STO_DEG1": {
+ "eps": 5.14285,
+ "wTO": [ 98.0 , 174.367 , 548.821, 0.0 ],
+ "gTO": [ 62.488 , 9.89216, 25.0 , 100 ],
+ "wLO": [171.679 , 475.624 , 817.369, 200 ],
+ "gLO": [ 6.11124, 29.9772 , 60.0 , 100 ],
+ "reference": "not working",
+ "name": "SrTiO_3"
+ },
+ "BTO": {
+ "eps": 5.1295,
+ "wTO": [177.4 , 272.84 , 506.379],
+ "gTO": [ 1.9262 , 93.3091 , 42.60 ],
+ "wLO": [184.003 , 470.972 , 739.651],
+ "gLO": [ 9.718 , 14.31 , 33.044],
+ "reference": "BTO323",
+ "name": "BaTiO_3"
+ },
+ "KTO": {
+ "eps": 5.12878,
+ "wTO": [91.0, 201.0, 548.0, 710.0, 752.0],
+ "gTO": [6.5, 6.0, 13.0, 130.0, 20.0],
+ "wLO": [186.0, 423.0,701.0, 750.0, 821.0],
+ "gLO": [6.0, 6.5, 130.0, 20.0, 13.0],
+ "reference": "Jandl'91",
+ "name": "KTaO_3"
+ },
+ "Massa97": {
+ "eps": 5.12878,
+ "wTO": [1317.9, 0.0, 181.8, 209.9, 330.5],
+ "gTO": [1500.5, 1170.0, 185.1, 321.8, 391.5],
+ "wLO": [1618.5, 900.3, 12.8, 829.7, 49.3],
+ "gLO": [3967.7, 689.4, 5.0, 41.9, 85.9],
+ "reference": "Massa'97",
+ "name": "NdNiO_3"
+ },
+ "Massa97_77K": {
+ "eps": 5.12878,
+ "wTO": [ 398.0, 430.4, 470.0, 561.1, 729.9, 0.0],
+ "gTO": [ 428.8, 435.8, 542.1, 567.8, 1108.5, 146.6],
+ "wLO": [ 149.2, 31.5, 254.5, 107.3, 1155.6, 1705.3],
+ "gLO": [ 887.6, 28.0, 290.8, 110.8, 1504.6, 2087.1],
+ "reference": "Massa'97",
+ "name": "NdNiO_3"
+ },
+ "S2R1O4": {
+ "eps": 5.5,
+ "wTO": [195, 369, 412.5, 466 ],
+ "gTO": [9.2, 18, 17.1, 18 ],
+ "wLO": [250, 400, 450, 600],
+ "gLO": [9.2, 18, 17.1, 18 ],
+ "reference": "Farbe der Ruthenate",
+ "name": "SRO-214"
+ },
+ "Ag": {
+ "eps": 1.0,
+ "wTO": [0],
+ "gTO": [161.0],
+ "wLO": [31460.0],
+ "gLO": [161.0],
+ "reference": "Irani'71, Ehrenreich'62, Furtak'75",
+ "name": "Silver"
+ },
+ "Ag-2": {
+ "eps": 5.0,
+ "wTO": [0],
+ "gTO": [161.0],
+ "wLO": [71800],
+ "gLO": [161.0],
+ "reference": "Yang'15",
+ "name": "Silver"
+ },
+ "Pt": {
+ "eps": 1.0,
+ "wTO": [0],
+ "gTO": [16134.0],
+ "wLO": [185541.0],
+ "gLO": [16134.0],
+ "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],
+ "gTO": [10.8, -5.0],
+ "wLO": [584.7, 1],
+ "gLO": [10.8, 1],
+ "reference": "for playing",
+ "name": "test"
+ },
+ "Vacuum": {
+ "eps": 1.0,
+ "wTO": [1000],
+ "gTO": [100],
+ "wLO": [1001],
+ "gLO": [100],
+ "reference": "...",
+ "name": "vacuum"
+ },
+ "EuO": {
+ "eps": 4,
+ "wTO": [196 ],
+ "gTO": [ 30 ],
+ "wLO": [432 ],
+ "gLO": [ 30 ],
+ "reference": "Pradip'16",
+ "name": "EuO"
+ }
+}
+
+
diff --git a/tests/inputFiles/eelsin004 b/tests/inputFiles/eelsin004
index f658802..7fe4155 100644
--- a/tests/inputFiles/eelsin004
+++ b/tests/inputFiles/eelsin004
@@ -5,10 +5,9 @@
50.0 WMIN
700.0 WMAX
2.0 DW
-KMS: From material.json
Weaver'75, Seignac'72
+
1 1 No-layers NPER No-periodic
Pt 1000.0 name thickness
- 1.0 2 epsinf No-Osc.
- -185541.0 -16134.0 0.05 wto, Q, lambda
- 1.0 1.0 0.05
+ 8.90 1 epsinf No-Osc.
+ 185541.0 -1.0 0.12 wto, Q, lambda
diff --git a/tests/inputFiles/eelsin005 b/tests/inputFiles/eelsin005
index df19d8f..302abf6 100644
--- a/tests/inputFiles/eelsin005
+++ b/tests/inputFiles/eelsin005
@@ -5,10 +5,9 @@
50.0 WMIN
700.0 WMAX
2.0 DW
-KMS: From material.json
Irani'71, Ehrenreich'62, Furtak'75
+
1 1 No-layers NPER No-periodic
Ag 1000.0 name thickness
- 1.0 2 epsinf No-Osc.
- -31460.0 -161.0 0.05 wto, Q, lambda
- 1.0 1.0 0.05
+ 1.0 1 epsinf No-Osc.
+ 31460.0 -1.0 0.05 wto, Q, lambda
diff --git a/tests/inputFiles/eelsin006 b/tests/inputFiles/eelsin006
index 734fca5..5989196 100644
--- a/tests/inputFiles/eelsin006
+++ b/tests/inputFiles/eelsin006
@@ -5,7 +5,7 @@
50.0 WMIN
700.0 WMAX
2.0 DW
-WFW: MnO layer on metal
+MnO layer on Pt
2 1 No-layers NPER No-periodic
MnO 994.0 LAYER 1 name thickness
@@ -13,4 +13,4 @@ MnO 994.0 LAYER 1 name thickness
269.0 16.0 0.05 wto, Q, lambda
Platinum 1000.0 LAYER 2
8.90 1
-160000.0 -1.0 0.12
+185541.0 -1.0 0.12
diff --git a/tests/inputFiles/eelsin007 b/tests/inputFiles/eelsin007
index 23242a1..c53a44d 100644
--- a/tests/inputFiles/eelsin007
+++ b/tests/inputFiles/eelsin007
@@ -3,8 +3,8 @@
1.8 PHIA
1.8 PHIB
50.0 WMIN
- 700.0 WMAX
- 2.0 DW
+1000.0 WMAX
+ 1.0 DW
KMS: From material.json
BTO323
1 1 No-layers NPER No-periodic
diff --git a/tests/inputFiles/eelsin008 b/tests/inputFiles/eelsin008
index 52892fd..962a123 100644
--- a/tests/inputFiles/eelsin008
+++ b/tests/inputFiles/eelsin008
@@ -3,9 +3,9 @@
1.8 PHIA
1.8 PHIB
50.0 WMIN
- 700.0 WMAX
- 2.0 DW
-WFW test: One layer
+1000.0 WMAX
+ 1.0 DW
+BTO
1 1 N NPER
BaTiO3 70.0 LAYER 1
diff --git a/tests/inputFiles/eelsin009 b/tests/inputFiles/eelsin009
index c6d8673..e799dc2 100644
--- a/tests/inputFiles/eelsin009
+++ b/tests/inputFiles/eelsin009
@@ -5,7 +5,7 @@
2.0 WMIN
1000.0 WMAX
1.0 DW
-WFW test: One layer
+BTO on Pt
2 1 N NPER
BaTiO3 8.0 LAYER 1
diff --git a/tests/inputFiles/eelsin011 b/tests/inputFiles/eelsin011
index e64a71f..c3a7156 100644
--- a/tests/inputFiles/eelsin011
+++ b/tests/inputFiles/eelsin011
@@ -9,16 +9,14 @@ KMS: From material.json
Massa'97
1 1 No-layers NPER No-periodic
NdNiO3 77K 1000.0 name thickness
- 5.12878 12 epsinf No-Osc.
+ 5.12878 10 epsinf No-Osc.
398.0 428.8 0.05 wto, Q, lambda
430.4 435.8 0.05
470.0 542.1 0.05
561.1 567.8 0.05
729.9 1108.5 0.05
- 0.0 146.6 0.05
149.2 887.6 0.05
31.5 28.0 0.05
254.5 290.8 0.05
107.3 110.8 0.05
1155.6 1504.6 0.05
- 1705.3 2087.1 0.05
diff --git a/tests/inputFiles/eelsin015 b/tests/inputFiles/eelsin015
index e35b25a..b888755 100644
--- a/tests/inputFiles/eelsin015
+++ b/tests/inputFiles/eelsin015
@@ -3,18 +3,14 @@
1.8 PHIA
1.8 PHIB
50.0 WMIN
- 700.0 WMAX
- 2.0 DW
-KMS: From material.json
-STO_DEG1 not working!?
- 1 1 No-layers NPER No-periodic
-SrTiO_3 1000.00 name thickness
- 5.14 8 epsinf No-Osc.
- 98.0 62.488 0.05 wto, Q, lambda
- 174.367 9.89216 0.05
- 548.821 25.0 0.05
- 0.0 -100.0 0.05
- 171.679 6.11124 0.05
- 475.624 29.9772 0.05
- 817.369 60.0 0.05
- 200.0 0.0 0.05
+1000.0 WMAX
+ 1.0 DW
+BTO
+
+ 1 1 N NPER
+BaTiO3 70.0 LAYER 1
+ 8.90 3 epsinf No-Osc.
+ 180.0 0.23 0.01 wto, Q, lambda
+ 295.0 6.53 0.05
+ 520.0 5.03 0.28
+IMAGE
--
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