Growth, structure, and optical properties of a self-activated crystal: Na2Nd2O(BO3)2

Abstract A self-activated crystal Na 2 Nd 2 O(BO 3 ) 2 has been grown from the Na 2 O–Nd 2 O 3 –B 2 O 3 –NaF system. Its structure was determined by single crystal X-ray diffraction, and verified by infrared spectrum and inductively coupled plasma optical emission spectrometry. Na 2 Nd 2 O(BO 3 ) 2 crystallizes in the monoclinic crystal system, space group P 2 1 / c with unit-cell parameters a  = 10.804 A, b  = 6.421 A, c  = 10.450 A, β  = 117.95°, Z  = 4, and V  = 640.4 A 3 . Its absorption and emission spectra were measured at room temperature. Based on the absorption spectrum, the spontaneous transition probabilities, fluorescence branch ratio, and the radiation lifetime of 4 F 3/2 state were calculated. The emission properties under the 355 nm excitation were also evaluated. The electronic structure of Na 2 Nd 2 O(BO 3 ) 2 was calculated by the first-principles method. The obtained results show that Na 2 Nd 2 O(BO 3 ) 2 may be a promising microchip laser material.