Electronic structure and vibrational properties of KRbAl2B2O7

The physical properties of KRbAl2B2O7 have been considered in comparison with those of K2Al2B2O7 and Rb2Al2B2O7. The vibrational parameters of KRbAl2B2O7 have been measured by Raman spectroscopy as very similar to those of K2Al2B2O7. The electronic structures of KRbAl2B2O7 have been evaluated by X-ray photoelectron spectroscopy and ab initio computations using CASTEP package. A noticeable refractive indices increase and small decrease of nonlinear optical properties have been found in KRbAl2B2O7 in reference to optical parameters of K2Al2B2O7.

Graphical abstractWith the KRbAl2B2O7 powder formed by solid state synthesis (left), Raman spectrum (right upper) and XPS valence electronic states (right lower) were measured, agreed with the first-principles results.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► KRbAl2B2O7 powder was obtained by solid state synthesis. ► Vibrational properties of KRbAl2B2O7 were determined by unpolarized Raman spectrum. ► Electronic structures of KRbAl2B2O7 were measured by XPS. ► Experimental electronic structure is consistent with the first-principles result. ► KRbAl2B2O7 has a noticeable refractive indices increase and small NLO effects decrease compared to K2Al2B2O7.