Investigation on composition-dependent properties of Mg5Al23−5O27+5N5−5 (0 ≤ x ≤ 1): Part I. optical properties via first-principles calculations

Theoretical study on composition‐dependent properties of ZnO·nAl2O3 spinels. Part I: Optical and dielectric

“…60 19,61 Moreover, there is an obvious gap at ~800 cm −1 in the infrared spectra of Zn 16-6x Al 32+4x O 64 (x = 0.5 ~ 2.0), which was also found in our recent work on MgAlON. 33 Useful information can be extracted in the high-frequency region (the part on the right of the gap). 33 In Table 5, we work out the centroid position and integral area to semi-quantitatively analyze the frequency and intensity of the maximum lattice vibration.…”

“…33 Useful information can be extracted in the high-frequency region (the part on the right of the gap). 33 In Table 5, we work out the centroid position and integral area to semi-quantitatively analyze the frequency and intensity of the maximum lattice vibration. The blue-shifted centroid position and the enlarged integral area at larger n imply stronger mid-IR absorption.…”

“…For example, one can not only obtain the theoretical value of optical and dielectric properties, but also go over the underlying electronic and phonon structures via the first-principles calculations. [31][32][33][34] However, the reliability of the calculation results depends closely on the accuracy of the crystal structure. The disordered spinel-type solid solution of Zn 8-3x Al 16+2x O 32 , where x = (8-8n)/(1 + 3n), forms by two Al ions substituting for every three of the Zn ions, which results in a vacant lattice site.…”

“…As for a solid solution system, the distribution rules of ions can be found out by calculating and comparing the energy of different configurations, and thus the reasonable models can be screened out more efficiently. 33,[38][39][40] Moreover, one can gain insight into the crystal structure of the solid solution through analyzing the reasons behind the occupancy rules for ions. 33,40 The aim of this theoretical work was to set up relationships among the composition, structure, and properties of ZnO•nAl 2 O 3 spinels, and to reveal the effect of the cation substitution on the structure and properties, which would provide a helpful reference for regulating the properties of the oxide spinel solid solution.…”

“…What is more important, through the theoretical investigation deeper understandings can be obtained. For example, one can not only obtain the theoretical value of optical and dielectric properties, but also go over the underlying electronic and phonon structures via the first‐principles calculations 31‐34 . However, the reliability of the calculation results depends closely on the accuracy of the crystal structure.…”