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DFT study of 1‐D Li 6 Gd(BO 3 ) 3
Author(s) -
RivasSilva J.F.,
FloresRiveros A.,
Berrondo M.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10612
Subject(s) - castep , absorption (acoustics) , chemistry , ion , cluster (spacecraft) , electronic structure , atomic physics , crystallography , physics , computational chemistry , organic chemistry , computer science , acoustics , programming language
Solid‐state calculations were performed with the program CASTEP to analyze some electronic structure features of the crystal compound Li 6 Gd(BO 3 ) 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