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@@ -34,6 +34,7 @@
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// body
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// body
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// })
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// })
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)
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)
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#set figure(placement: none)
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= Introduction
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= Introduction
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@@ -109,8 +110,7 @@ We classified these phonons into two categories based on their polarities:
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(b) Magnified view of the boxed region in (a).
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(b) Magnified view of the boxed region in (a).
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The orange dashed lines mark the phonon wavevectors involved in Raman scattering
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The orange dashed lines mark the phonon wavevectors involved in Raman scattering
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with incident light along the z- and y-directions.
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with incident light along the z- and y-directions.
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],
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]
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placement: none
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)<phonon>
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)<phonon>
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=== Phonons with Negligible Polarities
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=== Phonons with Negligible Polarities
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@@ -155,18 +155,39 @@ In these 18 modes, the vibrations of two Si atoms are approximately opposite to
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caption: [Born effective charges of Si and C atoms in A/B/C/B layers of 4H-SiC.]
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caption: [Born effective charges of Si and C atoms in A/B/C/B layers of 4H-SiC.]
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)<bec>
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)<bec>
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// 这18个声子对应于 $\mathrm{C_{6v}}$ 点群的 14 个表示:2A1 + 4B1 + 2E_1 + 4E2
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// 其中,B1 表示没有拉曼活性,它的拉曼张量为零;其它表示的拉曼张量不为零,但张量的大小是否足够大到可以在实验上看到,则还需要第一性原理计算,不能直接通过表示来判断。
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// 我们的计算结果如表所示。其中有几个声子的拉曼活性较弱,有几个比较强。强的都可以在实验上看到;但弱的能否看到则取决于它是否恰好位于强模式的附近。
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// 其中,xxx 和xxx 位于强模式的附近,它们在实验上无法看到;xxx 只在 z 方向入射/散射时可以看到;xxx 则在任意方向都能看到。
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// These phonon modes correspond to twelve irreducible representations of the $\mathrm{C_{6v}}$ point group: $\mathrm{3A_1 + 4B_1 + 3E_1 + 4E_2}$.
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The 18 negligible-polar phonons correspond to 14 irreducible representations of the C#sub[6v] point group:
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2A#sub[1] + 4B#sub[1] + 2E#sub[1] + 4E#sub[2].
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Phonons belonging to A#sub[1] and B#sub[1] representations are non-degenerate,
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while phonons belonging to E#sub[1] and E#sub[2] representations are doubly degenerate.
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Phonons belonging to B#sub[1] representation are Raman inactive, as their Raman tensors vanish.
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In contrast, the Raman tensors of phonons belonging to other representations have non-zero components,
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indicating that these phonons might be visible in Raman experiment under appropriate polarization configurations.
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However, the actual visibility of each phonon depends on the magnitudes of its Raman tensor components,
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which cannot be inferred solely from symmetry analysis.
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/*
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这里应该有办法来估计。下面是我总结的规律:
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按照我们规定的 ABCB 层序,并将拉曼张量的大小归结为键长的变化的话:
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* 对于 E2 表示(AC层运动方向必须相反,B1/B2层运动方向必须相反,因此只讨论A和B1层)
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* A 层内部的那个竖的键,同向运动会导致比较大的拉曼张量
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* B1 层内部的那个竖的键,反向运动会导致比较大的拉曼张量
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* A 层和 B1 层之间的那个横的键,反向运动会导致比较大的拉曼张量
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我们或许可以通过这个路径来探索:
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* 首先,根据 C3v 点群的表示,写出每个键的拉曼张量。这包括:
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* 对于 A 内竖着的键,考虑连着的两个原子和第一近邻原子,对称性为 C3v。写出此时的拉曼张量。
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* 对于 B1 内竖着的键,它也是 C3v,它此时的拉曼张量是 h 下稍微变动的结果。写下这个结果。
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* 对于 A 到 B1 的横着的键,它是 C3v 。写下这个结果。
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* 对于 B1 到 C 的横着的键,它是 C3v 。写下这个结果为之前的结果的微微变动。
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* 对于其它键,根据对称性由上面的结果直接写出。
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* 写出各个模式的拉曼张量(上面的线性组合)。即可以直接看到结果。
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*/
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18 of them are classified as negligible-polar phonons,
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// 我们计算了这些声子的拉曼张量与线宽,并与实验对比,结果如表所示。
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since
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// TODO: 列个表格
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//
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//
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// 不同方向入射/散射光的拉曼实验对应于 Gamma 附近、偏向于不同方向的声子。
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// 不同方向入射/散射光的拉曼实验对应于 Gamma 附近、偏向于不同方向的声子。
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// 其中 $\mathrm{A_1}$、$\mathrm{B_1}$ 为一维表示,对应于无简并的声子;$\mathrm{E_1}$、$\mathrm{E_2}$ 为二维表示,对应于二重简并的声子。
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// 其中 $\mathrm{A_1}$、$\mathrm{B_1}$ 为一维表示,对应于无简并的声子;$\mathrm{E_1}$、$\mathrm{E_2}$ 为二维表示,对应于二重简并的声子。
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// 在拉曼实验中,起作用的声子并不严格在 Gamma 点;但大多数声子的色散谱在 Gamma 点连续且导数(斜率)为零,因此大多情况下可以沿用这个分类,少数情况我们稍后会专门讨论。
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// 在拉曼实验中,起作用的声子并不严格在 Gamma 点;但大多数声子的色散谱在 Gamma 点连续且导数(斜率)为零,因此大多情况下可以沿用这个分类,少数情况我们稍后会专门讨论。
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@@ -185,26 +206,26 @@ In these 18 modes, the vibrations of two Si atoms are approximately opposite to
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// 拉曼散射强度足够大且极性不强的模式,它们在拉曼散射谱上可以看到,且频率与拉曼入射光方向无关;
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// 拉曼散射强度足够大且极性不强的模式,它们在拉曼散射谱上可以看到,且频率与拉曼入射光方向无关;
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// 极性声子,它们在拉曼散射谱上可以看到,不仅频率与入射光方向有关,而且可与载流子发生一些相互作用。
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// 极性声子,它们在拉曼散射谱上可以看到,不仅频率与入射光方向有关,而且可与载流子发生一些相互作用。
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Phonons in defect-free 4H-SiC are calculated at A-$Gamma$ and $Gamma$-M,
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// Phonons in defect-free 4H-SiC are calculated at A-$Gamma$ and $Gamma$-M,
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as shown in Figure \ref{fig:phonon} and Table \ref{tab:phonon}.
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// as shown in Figure \ref{fig:phonon} and Table \ref{tab:phonon}.
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Raman active phonons are very close to $Gamma$,
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// Raman active phonons are very close to $Gamma$,
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as indicated by the points in the figure.
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// as indicated by the points in the figure.
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Because of the consistency of the most phonon modes near $Gamma$,
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// Because of the consistency of the most phonon modes near $Gamma$,
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most of the phonon frequencies are insensitive to the direction of the incident light.
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// most of the phonon frequencies are insensitive to the direction of the incident light.
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However, some phonons have strong polarities,
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// However, some phonons have strong polarities,
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which leads to long-range Coulomb interactions between phonons,
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// which leads to long-range Coulomb interactions between phonons,
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and results in different frequencies near $Gamma$,
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// and results in different frequencies near $Gamma$,
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as shown by the two lines in the figure.
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// as shown by the two lines in the figure.
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Thus, we divide the phonons of defect-free 4H-SiC into three categories:
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// Thus, we divide the phonons of defect-free 4H-SiC into three categories:
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(1) Raman inactive or too weak Raman intensity,
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// (1) Raman inactive or too weak Raman intensity,
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which are invisible in the Raman scattering spectrum;
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// which are invisible in the Raman scattering spectrum;
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(2) Raman active phonons with strong polarities,
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// (2) Raman active phonons with strong polarities,
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which are visible in the Raman scattering spectrum,
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// which are visible in the Raman scattering spectrum,
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and their frequencies are independent of the direction of the incident light;
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// and their frequencies are independent of the direction of the incident light;
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(3) Polar phonons,
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// (3) Polar phonons,
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which are visible in the Raman scattering spectrum,
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// which are visible in the Raman scattering spectrum,
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and their frequencies depend on the direction of the incident light,
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// and their frequencies depend on the direction of the incident light,
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and can interact with carriers.
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// and can interact with carriers.
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#page(flipped: true)[
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#page(flipped: true)[
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#let m(n, content) = table.cell(colspan: n, content);
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#let m(n, content) = table.cell(colspan: n, content);
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