Temperature-dependent infrared dielectric functions of MgO crystal: an ellipsometry and first-principles molecular...

In this work, the state-of-the-art infrared variable angle spectroscopic ellipsometry (IR-VASE) and first-principles molecular dynamics (FPMD) method were combined to obtain the infrared dielectric functions of MgO crystal in the spectral range 300-1000 cm(-1) and for temperatures up to 1950 K. The IR-VASE can measure the infrared dielectric functions of MgO crystal at temperatures ranging from 300 to 573 K and reproduce previous infrared-reflectivity experiments. As temperature increases, it demonstrates that the amplitude of dominant absorption peak centered around 400 cm(-1) reduces, the width broadens, and the position shifts to longer wavelength. Besides ellipsometry study, the FPMD method was implemented, seeking to theoretically predict the infrared spectra of MgO crystal at elevated temperatures. Comparing with experimental measurements, the FPMD method can reproduce the essential feature of ellipsometry and previous infrared-reflectivity experiments even at elevated temperatures, though with some deviations in predicting the exact position and amplitude of dominant absorption peak. On the other hand, the FPMD method can predict the temperature effect on the infrared dielectric functions of MgO crystal, e.g., redshift and broadened absorption peak with increasing temperature.