Polarization-resolved Raman spectra of α-PtO2 * *Project supported by the Key-Area Research and Development Program of GuangDong Province, China (Grant No. 2019B030330001), the National Key R&D Program of China (Grant No. 2016YFA0202000), the Natural Science Foundation of Guangdong Province, China (Grant No. 2018B030311045), the National Natural Science Foundation of China (Grant No. 11704419), and the Physical Research Platform (PRP) in

Abstract

Using density functional theory, we investigate the vibrational properties and polarization-resolved Raman spectra of α-PtO2 and obtain the Raman tensor and angle-dependent Raman intensity of α-PtO2. It is found that the polar plot of A1g mode in parallel polarization configuration is useful in identifying the orientation of the crystal. The Raman intensity of the Eg mode is about five times stronger than that of the A1g mode. The Raman intensity is about three times stronger when the wave vector of the incident light is in x or y direction than in z direction. Our work will help the material scientists to characterize the α-PtO2 and to identify its orientation by comparing the experimental spectra with our result.