Raman Spectroscopy of Layered Compound YbB2C2

doi:10.1007/s40195-020-01181-2

Abstract

Abstract:

REB₂C₂ (RE = Y and lanthanides) compounds have gained attention for their unique layered crystal structure. However, there have been few reports about Raman spectroscopy of REB₂C₂ compounds up to now. Here, the Raman spectrum of YbB₂C₂ is obtained by a micro-Raman spectroscope and the first-principles calculations. Raman active vibrational modes of YbB₂C₂are confirmed as A₁_g (627 and 1311 cm ^-1), B₁_g (944 and 1172 cm ^-1), B₂_g (330 and 885 cm ^-1) and E_g (357 and 530 cm ^-1). Atomic displacements of these modes are different, they can be divided into two groups: A₁_g, B₁_g and B₂_g correspond to ring breathing (δ_in, in the plane) of B₂C₂ layer; E_g is due to ring deformation (δ_oop, out of the plane) of B₂C₂ layer. These results are helpful to understand the individual structure of REB₂C₂.

Key words: YbB₂C₂, Layered compound, Raman spectroscopy, First-principles calculations, Vibrational modes

Zhihui Li, Jinxing Yang, Jiemin Wang, Jixin Chen, Hao Zhang, Cong Cui, Xiaohui Wang, Zhonghai Ji, Yongheng Zhang, Meishuan Li. Raman Spectroscopy of Layered Compound YbB₂C₂[J]. Acta Metallurgica Sinica (English Letters), 2021, 34(7): 1021-1027.

Figures/Tables 8

Fig. 1 Projected view of the REB2C2 crystal structure to the z-plane [5,7]

Fig. 2 XRD pattern a scanning electron microscopy (SEM) image b of as-prepared bulk YbB2C2 sample

Fig. 3 Raman spectrum of as-prepared bulk YbB2C2 sample

Fig.4 Calculated phonon dispersion relation a the first Brillouin zone b of YbB2C2

Fig. 5 Phonon density of state of YbB2C2

Fig. 6 Crystal structure and atom numbering of YbB2C2

Table 1 Raman active vibrational modes and the corresponding wavenumbers of YbB2C2

No	Experiment	First-principle calculations
No	Raman shift (cm^-1)	Raman shift (cm^-1)	Vibrational modes	Assignments
1	329	330	B₂_g	Ring breathing (δ_in)
2	359	357	E_g	Ring deformation (δ_oop)
3	359	357	E_g	Ring deformation (δ_oop)
4	528	530	E_g	Ring deformation (δ_oop)
5	528	530	E_g	Ring deformation (δ_oop)
6	626	627	A₁_g	Ring breathing (δ_in)
7	887	885	B₂_g	Ring breathing (δ_in)
8	942	944	B₁_g	Ring breathing (δ_in)
9	1173	1172	B₁_g	Ring breathing (δ_in)
10	1309	1311	A₁_g	Ring breathing (δ_in)

Fig. 7 Atomic displacements of vibrational modes of YbB2C2: aB2g (330 cm-1); bEg (357 cm-1 (1)); cEg (357 cm-1 (2)); dEg (530 cm-1 (1)); e, Eg (530 cm-1 (2)); fA1g (627 cm-1); gB2g (885 cm-1); hB1g (944 cm-1); iB1g(1172 cm-1); jA1g (1311 cm-1). *Atomic displacements are represented by arrows and the lengths of them refer to the magnitudes

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Raman Spectroscopy of Layered Compound YbB₂C₂

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