DFT study of 1‐D Li6Gd(BO3)3

• DOI: 10.1002/qua.10612
• Publication Date: 2003-06-06T10:07:55Z
• Authors: J.F. Rivas‐Silva; A. Flores‐Riveros; M. Berrondo
• Keywords: 02 engineering and technology; 0210 nano-technology

AbstractSolid‐state calculations were performed with the program CASTEP to analyze some electronic structure features of the crystal compound Li6Gd(BO3)3 (LIGDBO), which is known to be an efficient gamma radiation detector, in particular when doped with rare‐earth ions. The structure of this material displays a clear 1‐D preference, where chains of atoms are formed along one of the crystalline axes. These quasilinear chains are responsible for the energy transfer occurring in the system prior to the actual detection. To elucidate on some aspects of the former process, calculations based on a few cluster models were also carried out by means of the molecular program JAGUAR. One of our results corresponds to a theoretical absorption energy value close to that experimentally obtained. In our calculation, the absorption process seems to be associated with the formation of an excitonic magnon state. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003