57 lines
3.2 KiB
XML
57 lines
3.2 KiB
XML
// 拟合结果位于 画图/拉曼结果拟合/250923
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#figure({
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set text(size: 9pt);
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set par(justify: false);
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let m(n, content) = table.cell(colspan: n, content);
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let m2(content) = table.cell(colspan: 2, content);
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let m3(content) = table.cell(colspan: 3, content);
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let pm = sym.plus.minus;
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let m21(content) = table.cell(rowspan: 2, colspan: 1, content);
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let m22(content) = table.cell(rowspan: 2, colspan: 2, content);
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table(columns: 12, align: center + horizon,
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m2[*Notation of Mode*],
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[E#sub[2]-1], [E#sub[2]-2], [E#sub[1]-1], m2[A#sub[1]-1],
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[E#sub[1]-2], [E#sub[2]-3], [E#sub[2]-4], m2[A#sub[1]-2],
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table.cell(rowspan: 2)[*Frequency*],
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[Simulation (cm#super[-1])],
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// E2 E2 E1 A1 E1 E2 E2 A1
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[190.51], [197.84], [257.35], m2[591.90], [746.91], [756.25], [764.33], m2[812.87],
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[Experiment (cm#super[-1])],
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// E2 E2 E1 A1 E1 E2 E2 A1
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[195.5], [203.3], [269.7], m2[609.5], [#sym.tilde 767], [776], [N/A], m2[839],
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table.cell(rowspan: 4)[*Raman Tensor*],
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[Non-zero components],
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// E2 E2 E1 A1
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[xy, xx, -yy], [xy, xx, -yy], [xz, yz], [xx, yy], [zz],
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// E1 E2 E2 A1
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[xz, yz], [xy, xx, -yy], [xy, xx, -yy], [xx, yy], [zz],
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[Analysis result (a.u.)],
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// E2 E2 E1
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[$2epsilon_2-2zeta_2-4eta_2$], [$2epsilon_2-2zeta_2$], [$-2epsilon_1-2zeta_1$],
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// A1 E1 E2
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[$-2epsilon_5$], [$-2epsilon_6$], [$-2epsilon_1+2zeta_1$], [$bold(8a_2)+2epsilon_2-2zeta_2-4eta_2$],
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// E2 A1
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[$-2epsilon_2+2zeta_2$], [$-2zeta_5$], [$-2zeta_6$],
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[Calculation result (a.u.)],
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// E2 E2 E1 A1 E1 E2 E2 A1
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[0.17], [1.13], [2.43], [2.83], [1.79], [0.09], [88.54], [0.50], [0.01], [1.78],
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[z(yy)#overline[z] #linebreak() Experiment result #linebreak() (a.u.)],
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// E2 E2 E1 A1
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[0.15], [1.11], [N/A], [1.64], [N/A],
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// E1 E2 E2 A1
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[N/A], [88.54 #linebreak() (used for calibration)], [Invisible], [Invisible], [N/A],
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table.cell(rowspan: 2)[*Raman Shift of Different Incidence Directions*],
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[Calculation result (cm#super[-1])],
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// E2 E2 E1 A1 E1 E2 E2 A1
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[0.263], [-0.221], m21[N/A], m2[-0.188], m21[N/A], [0.004], m21[N/A], m22[N/A],
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[Experiment result (Mean #pm Std., cm#super[-1])],
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// E2 E2 A1 E2
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[0.228 #pm 0.051], [-0.260 #pm 0.025], m2[-0.279 #pm 0.016], [0 #linebreak() (used for calibration)],
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)},
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caption: [
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Negaligible-polarized Phonons at $Gamma$ Point.
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// The calculated phonon frequencies had a slight underestimation of 2-5% comparing to experimental values,
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// which might be attributed to the known tendency of the PBE functional underestimating interatomic forces (cite).
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],
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)<table-nopol>
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