将经典的表示理论移动到附录
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= Appendix
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#include "representation/default.typ"
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#include "predict/default.typ"
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18
paper/appendix/representation/default.typ
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18
paper/appendix/representation/default.typ
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== Symmetry Analysis of Phonons in 4H-SiC
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The phonons at the #sym.Gamma point in 4H-SiC (space group P6#sub[3]mc)
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corresponds to four irreducible representations of C#sub[6v] point group
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(4A#sub[1] + 4B#sub[1] + 4E#sub[1] + 4E#sub[2]),
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including translational movement (1A#sub[1] + 1E#sub[1]), strong polar modes (1A#sub[1] + 1E#sub[1]),
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and negligible-polar modes (2A#sub[1] + 4B#sub[1] + 2E#sub[1] + 4E#sub[2]).
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The form of the Raman tensors for each representation is well known and summarized in @table-rep.
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#include "table-rep.typ"
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By further decomposing the doubly degenerate modes (E#sub[1] and E#sub[2] of C#sub[6v] group)
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into the C#sub[2v] point group,
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the raman scattering corresponding to vibration along x and y directions could be distinguished.
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For example, the E#sub[2] peeks observed in the Raman experiment of z(yy)#overline[z]
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correspond to phonons vibrating along the y direction,
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while the E#sub[2] peeks observed in z(yx)#overline[z] correspond to phonons vibrating along the x direction.
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This is important when the x and y directions become inequivalent and the double degeneracies are slightly lifted.
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=== Phonons with Negligible Polarities
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对弱极性声子的分析首先从理论出发,然后结合
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对弱极性声子的分析的传统理论分析。(Gamma 近似,C6v表示)
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对弱极性声子的理论分析,首先使用 Gamma 点的声子来近似,然后再讨论不同入射方向导致的差异。
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使用Gamma 点的声子来近似,基于这样的事实:这些声子的色散曲线在 Gamma 点附近连续且非常接近 Gamma 点,并且已经被广泛使用 @_n-sic_2008。
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对弱极性声子的理论分析,使用 Gamma 点的声子来近似。
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这基于这样的事实:这些声子的色散曲线在 Gamma 点附近连续且非常接近 Gamma 点,并且已经被广泛使用 @_n-sic_2008。
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对称性分析从理论上指出了这些声子属于 C6v 的 12 个表示。
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其中,B1 无活性,其它则有可能在拉曼实验中观察到。
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然而,模式的拉曼散射强弱无法仅从对称性分析中推断出来。
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Negligible-polar phonons were theoretically analyzed,
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starting with the approximation using phonons at the #sym.Gamma point,
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followed by a discussion of modifications arising from non-zero wavevectors.
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The negligible-polar phonons were theoretically analyzed by approximating their properties at the #sym.Gamma point.
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This approximation is based on the fact that
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the dispersion of these phonons is continuous and very close to the #sym.Gamma point,
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and has been widely adopted in the literature @_n-sic_2008.
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18 个声子属于 12 个表示。拉曼张量的形状可以确定,大小不能。
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使用对称性分析来从理论上研究声子。
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18 个 Gamma 点的弱极性声子包含了 C#sub[6v] 点群的12 个不可约表示(2A#sub[1] + 4B#sub[1] + 2E#sub[1] + 4E#sub[2])。
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通过进一步考虑 C#sub[6v] 中简并表示(E1 和 E2)在 C#sub[2v] 中的表示,所有声子的拉曼张量的非零分量可以确定,如表所示。
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其中,B#sub[1] 模式具有零拉曼张量,不参与拉曼散射;
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其它表示的模式具有非零拉曼张量分量,可能可以在适当的偏振配置下在拉曼实验中观察到。
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然而,模式是否足够强以在实验中可见取决于其拉曼张量分量的大小,而仅通过对称性分析无法确定这些大小。
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Symmetry analysis was utilized
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to theoretically investigate the properties of 18 negligible-polar phonons at the #sym.Gamma point.
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These phonons correspond to twelve 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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By further decomposing the doubly degenerate modes (E#sub[1] and E#sub[2] of C#sub[6v] group)
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in the C#sub[2v] point group,
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the form of the 18 negligible-polar phonons' Raman tensors can be determined, as summarized in @table-rep.
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Phonons of the B#sub[1] representation in C#sub[6v] possess zero Raman tensors
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and thus do not contribute to Raman scattering,
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while other phonons have non-zero Raman tensor components,
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making them potentially observable in Raman experiments under appropriate incidence and polarization configurations.
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It should be noted, however, that the observability in Raman experiment depends not only on the form of Raman tensor,
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but also on the magnitude of its Raman tensor components,
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which cannot be inferred from symmetry considerations alone.
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#include "table-rep.typ"
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Symmetry analysis pointed out that
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these phonons correspond to twelve 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], see appendix for details).
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In which the B#sub[1] representation is Raman inactive,
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while other phonons are potentially observable in Raman experiments.
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However, it should be noted that the intensity of Raman scattering from each mode
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cannot be inferred from symmetry considerations alone.
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我们提出了一个新的办法来估计拉曼张量大小。
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@@ -48,14 +30,14 @@ It should be noted, however, that the observability in Raman experiment depends
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我们的结果表明,E2-3 模式的拉曼散射强度远高于其它振动模式,这与实验和第一性原理计算结果一致。
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我们的研究表明,这个峰的高拉曼强度来自于所有键的贡献的相长干涉,这与其他弱极性模式不同(他们的贡献相互抵消)。
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A method to estimate the magnitudes of the Raman tensors of each mode from their vibration patterns (eigenvectors)
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was proposed (see appendix for details).
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To overcome this limitation,
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a method to estimate the magnitudes of the Raman tensors of each mode was proposed (see appendix for details).
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This approach was founded on the symmetry analysis and incorporates the assumption
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that the primary contribution from each atom to the Raman tensor arises from its nearest neighbors (denoted as $a_i$),
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while contributions from more distant atoms are much smaller (denoted as $epsilon_i$, $eta_i$, and $zeta_i$).
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Furthermore, the absolute amplitude differences among atoms of the same type within a phonon mode was neglected,
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and only their vibrational directions were considered.
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This enables a preliminary estimation of the Raman tensor magnitudes prior to detailed first-principles calculations,
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This enables a preliminary estimation of the Raman tensor magnitudes prior to expensive first-principles calculations,
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with the results summarized in @table-nopol.
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Our analysis gave the result that the E#sub[2]-3 mode
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should possess a much higher Raman scattering intensity than the others,
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