Investigation of energy levels and local lattice for LuLiF4: Yb3+ laser crystal

The complete energy matrix of 4f(1)/4f(13) electronic configuration has been established by using the complete (energy matrix) diagonalization method and superposition model. The calculated energy levels agree well with experimental findings. The structure parameters have been determined in the present work and given as follows: R-1 approximate to 0.23 nm, R-2 approximate to 0.24 nm, theta(1) approximate to 127.58, theta(2) approximate to 31.85. Comparing with the host crystal structure data, the varieties of bond lengths and angles are, respectively, Delta R-1 = Delta R-2 = 0.0004 nm, Delta theta(1) = 1.5 degrees and Delta theta(2) = -0.5%degrees. Thus, there is slightly tetragonal distortion. What is more, the intrinsic parameters are given in |(A) over bar (2)(R-0)| > |(A) over bar (4)(R-0)| > |(A) over bar (6)(R-0)| which are agreement with the results of many studies. (C) 2011 Elsevier GmbH. All rights reserved.