From e9440e6e1a92a8797591ee3512f0b8cd245a8198 Mon Sep 17 00:00:00 2001 From: Karl-Michael Schindler <karl-michael.schindler@web.de> Date: Wed, 11 Nov 2020 17:41:17 +0100 Subject: [PATCH] add eelsin files made from Wolf's material.json file. add .gitignore --- source/Lazarus-GUI/.gitignore | 8 ++++++++ source/f90/.gitignore | 8 ++++++++ tests/eelsinAg | 14 ++++++++++++++ tests/eelsinBTO323 | 18 ++++++++++++++++++ tests/eelsinBaO | 14 ++++++++++++++ tests/eelsinBaO_2 | 14 ++++++++++++++ tests/eelsinJOB04 | 18 ++++++++++++++++++ tests/eelsinKTO | 22 ++++++++++++++++++++++ tests/eelsinLaAlO_3 | 22 ++++++++++++++++++++++ tests/eelsinNNO | 22 ++++++++++++++++++++++ tests/eelsinNNO 77K | 24 ++++++++++++++++++++++++ tests/eelsinNiO | 14 ++++++++++++++ tests/eelsinPt | 14 ++++++++++++++ tests/eelsinSRO | 20 ++++++++++++++++++++ tests/eelsinSTO | 18 ++++++++++++++++++ tests/eelsinSTO_DEG1 | 20 ++++++++++++++++++++ tests/eelsinSrTiO_3_2e18_300K | 18 ++++++++++++++++++ tests/eelsinSrTiO_3_2e18_80K | 18 ++++++++++++++++++ tests/eelsinSrTiO_3_2e19_80K | 18 ++++++++++++++++++ tests/eelsinSrTiO_3_Gervais doped | 18 ++++++++++++++++++ tests/eelsinSrTiO_3_Gervais undoped | 18 ++++++++++++++++++ tests/eelsinTemplate | 22 ++++++++++++++++++++++ 22 files changed, 382 insertions(+) create mode 100644 source/Lazarus-GUI/.gitignore create mode 100644 source/f90/.gitignore create mode 100644 tests/eelsinAg create mode 100644 tests/eelsinBTO323 create mode 100644 tests/eelsinBaO create mode 100644 tests/eelsinBaO_2 create mode 100644 tests/eelsinJOB04 create mode 100644 tests/eelsinKTO create mode 100644 tests/eelsinLaAlO_3 create mode 100644 tests/eelsinNNO create mode 100644 tests/eelsinNNO 77K create mode 100644 tests/eelsinNiO create mode 100644 tests/eelsinPt create mode 100644 tests/eelsinSRO create mode 100644 tests/eelsinSTO create mode 100644 tests/eelsinSTO_DEG1 create mode 100644 tests/eelsinSrTiO_3_2e18_300K create mode 100644 tests/eelsinSrTiO_3_2e18_80K create mode 100644 tests/eelsinSrTiO_3_2e19_80K create mode 100644 tests/eelsinSrTiO_3_Gervais doped create mode 100644 tests/eelsinSrTiO_3_Gervais undoped create mode 100644 tests/eelsinTemplate diff --git a/source/Lazarus-GUI/.gitignore b/source/Lazarus-GUI/.gitignore new file mode 100644 index 0000000..55f0dee --- /dev/null +++ b/source/Lazarus-GUI/.gitignore @@ -0,0 +1,8 @@ +*.app +*.compiled +*.o +*.ppu +*.or +*.res +EELS +backup diff --git a/source/f90/.gitignore b/source/f90/.gitignore new file mode 100644 index 0000000..d1fa586 --- /dev/null +++ b/source/f90/.gitignore @@ -0,0 +1,8 @@ +bosonf90 +eelsf90 +eels-boson +*.o +*.ppu +*.mod +*.dSYM +*.so diff --git a/tests/eelsinAg b/tests/eelsinAg new file mode 100644 index 0000000..1b1f15f --- /dev/null +++ b/tests/eelsinAg @@ -0,0 +1,14 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 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 1000.00D+00 name thickness + 1.0 2 epsinf No-Osc. + -31460.0 -161.0 5.00000E-02 wto, Q, lambda + 1.0 1.0 5.00000E-02 diff --git a/tests/eelsinBTO323 b/tests/eelsinBTO323 new file mode 100644 index 0000000..dccaf50 --- /dev/null +++ b/tests/eelsinBTO323 @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +BTO323 + 1 1 No-layers NPER No-periodic +BaTiO_3 1000.00D+00 name thickness + 5.1295 6 epsinf No-Osc. + 177.4 1.9262 5.00000E-02 wto, Q, lambda + 272.84 93.3091 5.00000E-02 + 506.379 42.60 5.00000E-02 + 184.003 9.718 5.00000E-02 + 470.972 14.31 5.00000E-02 + 739.651 33.044 5.00000E-02 diff --git a/tests/eelsinBaO b/tests/eelsinBaO new file mode 100644 index 0000000..fd5308b --- /dev/null +++ b/tests/eelsinBaO @@ -0,0 +1,14 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Goian'18 + 1 1 No-layers NPER No-periodic +BaO 1000.00D+00 name thickness + 3.7 2 epsinf No-Osc. + 145.0 46.0 5.00000E-02 wto, Q, lambda + 422.0 56.0 5.00000E-02 diff --git a/tests/eelsinBaO_2 b/tests/eelsinBaO_2 new file mode 100644 index 0000000..035718f --- /dev/null +++ b/tests/eelsinBaO_2 @@ -0,0 +1,14 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Goian'18 + 1 1 No-layers NPER No-periodic +BaO_2 1000.00D+00 name thickness + 3.7 2 epsinf No-Osc. + 145.0 46.0 5.00000E-02 wto, Q, lambda + 414.0 56.0 5.00000E-02 diff --git a/tests/eelsinJOB04 b/tests/eelsinJOB04 new file mode 100644 index 0000000..420d3c6 --- /dev/null +++ b/tests/eelsinJOB04 @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Fit to J0B04 + 1 1 No-layers NPER No-periodic +SrTiO_3 1000.00D+00 name thickness + 5.2 6 epsinf No-Osc. + 60.0 80.0 5.00000E-02 wto, Q, lambda + 171.8 30.0 5.00000E-02 + 531.97 17.706 5.00000E-02 + 170.9 53.6 5.00000E-02 + 481.0 13.3 5.00000E-02 + 814.92 36.497 5.00000E-02 diff --git a/tests/eelsinKTO b/tests/eelsinKTO new file mode 100644 index 0000000..b723f01 --- /dev/null +++ b/tests/eelsinKTO @@ -0,0 +1,22 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Jandl'91 + 1 1 No-layers NPER No-periodic +KTaO_3 1000.00D+00 name thickness + 5.12878 10 epsinf No-Osc. + 91.0 6.5 5.00000E-02 wto, Q, lambda + 201.0 6.0 5.00000E-02 + 548.0 13.0 5.00000E-02 + 710.0 130.0 5.00000E-02 + 752.0 20.0 5.00000E-02 + 186.0 6.0 5.00000E-02 + 423.0 6.5 5.00000E-02 + 701.0 130.0 5.00000E-02 + 750.0 20.0 5.00000E-02 + 821.0 13.0 5.00000E-02 diff --git a/tests/eelsinLaAlO_3 b/tests/eelsinLaAlO_3 new file mode 100644 index 0000000..0ca620e --- /dev/null +++ b/tests/eelsinLaAlO_3 @@ -0,0 +1,22 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Willet-Gies'14 + 1 1 No-layers NPER No-periodic +LaAlO_3 1000.00D+00 name thickness + 4.12 10 epsinf No-Osc. + 188.0 0.4 5.00000E-02 wto, Q, lambda + 427.0 5.0 5.00000E-02 + 495.72 3.8 5.00000E-02 + 650.79 22.5 5.00000E-02 + 708.2 55.3 5.00000E-02 + 276.4 3.7 5.00000E-02 + 596.1 7.2 5.00000E-02 + 495.5 3.8 5.00000E-02 + 744.1 12.1 5.00000E-02 + 702.2 66.0 5.00000E-02 diff --git a/tests/eelsinNNO b/tests/eelsinNNO new file mode 100644 index 0000000..b89fc43 --- /dev/null +++ b/tests/eelsinNNO @@ -0,0 +1,22 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Massa'97 + 1 1 No-layers NPER No-periodic +NdNiO_3 1000.00D+00 name thickness + 5.12878 10 epsinf No-Osc. + 1317.9 1500.5 5.00000E-02 wto, Q, lambda + 0.0 1170.0 5.00000E-02 + 181.8 185.1 5.00000E-02 + 209.9 321.8 5.00000E-02 + 330.5 391.5 5.00000E-02 + 1618.5 3967.7 5.00000E-02 + 900.3 689.4 5.00000E-02 + 12.8 5.0 5.00000E-02 + 829.7 41.9 5.00000E-02 + 49.3 85.9 5.00000E-02 diff --git a/tests/eelsinNNO 77K b/tests/eelsinNNO 77K new file mode 100644 index 0000000..a8dd5b8 --- /dev/null +++ b/tests/eelsinNNO 77K @@ -0,0 +1,24 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Massa'97 + 1 1 No-layers NPER No-periodic +NdNiO_3 77K 1000.00D+00 name thickness + 5.12878 12 epsinf No-Osc. + 398.0 428.8 5.00000E-02 wto, Q, lambda + 430.4 435.8 5.00000E-02 + 470.0 542.1 5.00000E-02 + 561.1 567.8 5.00000E-02 + 729.9 1108.5 5.00000E-02 + 0.0 146.6 5.00000E-02 + 149.2 887.6 5.00000E-02 + 31.5 28.0 5.00000E-02 + 254.5 290.8 5.00000E-02 + 107.3 110.8 5.00000E-02 + 1155.6 1504.6 5.00000E-02 + 1705.3 2087.1 5.00000E-02 diff --git a/tests/eelsinNiO b/tests/eelsinNiO new file mode 100644 index 0000000..c0f6c3c --- /dev/null +++ b/tests/eelsinNiO @@ -0,0 +1,14 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Schumann'22 + 1 1 No-layers NPER No-periodic +NiO 1000.00D+00 name thickness + 5.25 2 epsinf No-Osc. + 393.7 10.8 5.00000E-02 wto, Q, lambda + 584.7 10.8 5.00000E-02 diff --git a/tests/eelsinPt b/tests/eelsinPt new file mode 100644 index 0000000..6791c12 --- /dev/null +++ b/tests/eelsinPt @@ -0,0 +1,14 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 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 1000.00D+00 name thickness + 1.0 2 epsinf No-Osc. + -185541.0 -16134.0 5.00000E-02 wto, Q, lambda + 1.0 1.0 5.00000E-02 diff --git a/tests/eelsinSRO b/tests/eelsinSRO new file mode 100644 index 0000000..06efa70 --- /dev/null +++ b/tests/eelsinSRO @@ -0,0 +1,20 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Farbe der Ruthenate + 1 1 No-layers NPER No-periodic +SRO-214 1000.00D+00 name thickness + 5.5 8 epsinf No-Osc. + 195.0 9.2 5.00000E-02 wto, Q, lambda + 369.0 18.0 5.00000E-02 + 412.5 17.1 5.00000E-02 + 466.0 18.5 5.00000E-02 + 250.0 9.2 5.00000E-02 + 400.0 18.0 5.00000E-02 + 450.0 17.1 5.00000E-02 + 600.0 18.0 5.00000E-02 diff --git a/tests/eelsinSTO b/tests/eelsinSTO new file mode 100644 index 0000000..3bfbc09 --- /dev/null +++ b/tests/eelsinSTO @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Crandles'99 + 1 1 No-layers NPER No-periodic +STO 1000.00D+00 name thickness + 5.14285 6 epsinf No-Osc. + 98.0 62.488 5.00000E-02 wto, Q, lambda + 174.367 9.89216 5.00000E-02 + 548.821 25.0 5.00000E-02 + 171.679 6.11124 5.00000E-02 + 475.624 29.9772 5.00000E-02 + 817.369 60.0 5.00000E-02 diff --git a/tests/eelsinSTO_DEG1 b/tests/eelsinSTO_DEG1 new file mode 100644 index 0000000..701e85d --- /dev/null +++ b/tests/eelsinSTO_DEG1 @@ -0,0 +1,20 @@ + 4.0 E0 + 60.0 THETA + 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 1000.00D+00 name thickness + 5.14285 8 epsinf No-Osc. + 98.0 62.488 5.00000E-02 wto, Q, lambda + 174.367 9.89216 5.00000E-02 + 548.821 25.0 5.00000E-02 + 0.0 -100.0 5.00000E-02 + 171.679 6.11124 5.00000E-02 + 475.624 29.9772 5.00000E-02 + 817.369 60.0 5.00000E-02 + 200.0 0.0 5.00000E-02 diff --git a/tests/eelsinSrTiO_3_2e18_300K b/tests/eelsinSrTiO_3_2e18_300K new file mode 100644 index 0000000..6a4d747 --- /dev/null +++ b/tests/eelsinSrTiO_3_2e18_300K @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Crandles'99 2e18 300K + 1 1 No-layers NPER No-periodic +SrTiO_3 1000.00D+00 name thickness + 5.14 6 epsinf No-Osc. + 93.9831 25.8272 5.00000E-02 wto, Q, lambda + 173.175 8.42197 5.00000E-02 + 543.346 17.5385 5.00000E-02 + 169.788 4.9 5.00000E-02 + 474.634 7.07977 5.00000E-02 + 795.385 28.3571 5.00000E-02 diff --git a/tests/eelsinSrTiO_3_2e18_80K b/tests/eelsinSrTiO_3_2e18_80K new file mode 100644 index 0000000..eca5bc4 --- /dev/null +++ b/tests/eelsinSrTiO_3_2e18_80K @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Crandles'99 2e18 80K + 1 1 No-layers NPER No-periodic +SrTiO_3 1000.00D+00 name thickness + 5.16 6 epsinf No-Osc. + 50.5 16.0 5.00000E-02 wto, Q, lambda + 174.2 6.0 5.00000E-02 + 548.9 10.0 5.00000E-02 + 171.56 4.8 5.00000E-02 + 481.0 5.35 5.00000E-02 + 805.7 29.0 5.00000E-02 diff --git a/tests/eelsinSrTiO_3_2e19_80K b/tests/eelsinSrTiO_3_2e19_80K new file mode 100644 index 0000000..0e330b4 --- /dev/null +++ b/tests/eelsinSrTiO_3_2e19_80K @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Crandles'99 2e19 80K + 1 1 No-layers NPER No-periodic +SrTiO_3 1000.00D+00 name thickness + 5.1 6 epsinf No-Osc. + 50.0211 34.8738 5.00000E-02 wto, Q, lambda + 173.071 5.00001 5.00000E-02 + 548.723 10.0 5.00000E-02 + 170.94 4.69999 5.00000E-02 + 493.881 15.3783 5.00000E-02 + 823.411 52.6903 5.00000E-02 diff --git a/tests/eelsinSrTiO_3_Gervais doped b/tests/eelsinSrTiO_3_Gervais doped new file mode 100644 index 0000000..26ef6ad --- /dev/null +++ b/tests/eelsinSrTiO_3_Gervais doped @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Gervais'93 doped + 1 1 No-layers NPER No-periodic +SrTiO_3 1000.00D+00 name thickness + 5.01 6 epsinf No-Osc. + 93.0 42.874 5.00000E-02 wto, Q, lambda + 175.99 8.9935 5.00000E-02 + 547.99 18.999 5.00000E-02 + 172.79 4.1918 5.00000E-02 + 472.53 9.9999 5.00000E-02 + 795.0 26.0 5.00000E-02 diff --git a/tests/eelsinSrTiO_3_Gervais undoped b/tests/eelsinSrTiO_3_Gervais undoped new file mode 100644 index 0000000..248f60d --- /dev/null +++ b/tests/eelsinSrTiO_3_Gervais undoped @@ -0,0 +1,18 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Gervais'93 undoped + 1 1 No-layers NPER No-periodic +SrTiO_3 1000.00D+00 name thickness + 5.2 6 epsinf No-Osc. + 88.5533 27.9999 5.00000E-02 wto, Q, lambda + 175.999 5.99999 5.00000E-02 + 543.0 18.7496 5.00000E-02 + 171.967 3.09999 5.00000E-02 + 475.999 4.62163 5.00000E-02 + 796.556 25.0 5.00000E-02 diff --git a/tests/eelsinTemplate b/tests/eelsinTemplate new file mode 100644 index 0000000..ff7eaee --- /dev/null +++ b/tests/eelsinTemplate @@ -0,0 +1,22 @@ + 4.0 E0 + 60.0 THETA + 1.8 PHIA + 1.8 PHIB + 50.0 WMIN + 700.0 WMAX + 2.0 DW +KMS: From material.json +Willet-Gies'14 + 1 1 No-layers NPER No-periodic +LaAlO_3 1000.00D+00 name thickness + 4.12 10 epsinf No-Osc. + 188.0 0.4 5.00000E-02 wto, Q, lambda + 427.0 5.0 5.00000E-02 + 495.72 3.8 5.00000E-02 + 650.79 22.5 5.00000E-02 + 708.2 55.3 5.00000E-02 + 276.4 3.7 5.00000E-02 + 596.1 7.2 5.00000E-02 + 495.5 3.8 5.00000E-02 + 744.1 12.1 5.00000E-02 + 702.2 66.0 5.00000E-02 -- GitLab