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Structural stability of Sc3CrO6: A Raman spectroscopic study
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2020-06-10 , DOI: 10.1002/jrs.5926 Swayam Kesari 1, 2 , N.D. Todorov 3 , V. Marinova 4 , Rekha Rao 1, 2
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2020-06-10 , DOI: 10.1002/jrs.5926 Swayam Kesari 1, 2 , N.D. Todorov 3 , V. Marinova 4 , Rekha Rao 1, 2
Affiliation
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Structural stability of the mixed rare earth‐transition metal oxide Sc3CrO6 (space group 
) is investigated at high pressures using Raman spectroscopy up to 23.8 GPa, at ambient temperature. Results indicate that the compound transforms reversibly to a lower symmetry phase above 18 GPa. Lattice dynamical calculations carried out using a shell model were used to obtain the bulk modulus and to estimate mode Grüneisen parameters from Raman spectroscopic data. From the nature of changes in the vibrational spectra and from the trends in iso‐structural compounds, we speculate the high pressure phase to be a monoclinic phase. On the other hand, temperature dependent Raman scattering studies in the temperature range 77–1,273 K, indicate disappearance of a few vibrational modes indicating increase in symmetry. From the pressure and temperature dependence of the Raman modes, using calculated bulk modulus and thermal expansion coefficient, anharmonicity of the modes is estimated. It is found that anharmonicity due to phonon–phonon decay is more dominant and the contribution of thermal expansion is small for all of the Raman modes.
中文翻译：
Sc3CrO6的结构稳定性：拉曼光谱研究
混合稀土过渡金属氧化物Sc 3 CrO 6（空间群）的结构稳定性）是在室温下使用拉曼光谱法在高达23.8 GPa的高压下进行研究的。结果表明该化合物可逆地转变为18 GPa以上的较低对称相。使用壳模型进行的晶格动力学计算用于获得体积模量，并根据拉曼光谱数据估算模式Grüneisen参数。从振动频谱变化的性质以及同构化合物的趋势，我们推测高压相为单斜相。另一方面，温度依赖性拉曼散射研究在77-1,273 K的温度范围内，表明一些振动模式的消失，表明对称性增加。根据拉曼模式的压力和温度依赖性，使用计算出的体积模量和热膨胀系数，估计模式的非谐性。结果发现，对于所有拉曼模式，由于声子-声子衰减而引起的非谐性更为明显，热膨胀的贡献也较小。
更新日期：2020-06-10
) is investigated at high pressures using Raman spectroscopy up to 23.8 GPa, at ambient temperature. Results indicate that the compound transforms reversibly to a lower symmetry phase above 18 GPa. Lattice dynamical calculations carried out using a shell model were used to obtain the bulk modulus and to estimate mode Grüneisen parameters from Raman spectroscopic data. From the nature of changes in the vibrational spectra and from the trends in iso‐structural compounds, we speculate the high pressure phase to be a monoclinic phase. On the other hand, temperature dependent Raman scattering studies in the temperature range 77–1,273 K, indicate disappearance of a few vibrational modes indicating increase in symmetry. From the pressure and temperature dependence of the Raman modes, using calculated bulk modulus and thermal expansion coefficient, anharmonicity of the modes is estimated. It is found that anharmonicity due to phonon–phonon decay is more dominant and the contribution of thermal expansion is small for all of the Raman modes.
中文翻译：
Sc3CrO6的结构稳定性：拉曼光谱研究
混合稀土过渡金属氧化物Sc 3 CrO 6（空间群）的结构稳定性
）是在室温下使用拉曼光谱法在高达23.8 GPa的高压下进行研究的。结果表明该化合物可逆地转变为18 GPa以上的较低对称相。使用壳模型进行的晶格动力学计算用于获得体积模量，并根据拉曼光谱数据估算模式Grüneisen参数。从振动频谱变化的性质以及同构化合物的趋势，我们推测高压相为单斜相。另一方面，温度依赖性拉曼散射研究在77-1,273 K的温度范围内，表明一些振动模式的消失，表明对称性增加。根据拉曼模式的压力和温度依赖性，使用计算出的体积模量和热膨胀系数，估计模式的非谐性。结果发现，对于所有拉曼模式，由于声子-声子衰减而引起的非谐性更为明显，热膨胀的贡献也较小。
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