Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination

0356154 - FZÚ 2011 RIV GB eng J - Journal Article
Fleischer, F. - Weber, T. - Deloudi, S. - Palatinus, Lukáš - Steurer, W.
Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination.
Journal of Applied Crystallography. Roč. 43, - (2010), s. 89-100. ISSN 0021-8898. E-ISSN 1600-5767
Institutional research plan: CEZ:AV0Z10100521
Keywords : phase retrieval * charge flipping * low-density elimination
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.794, year: 2010

Comprehensive tests on the density-modification methods charge flipping and low-density elimination for solving crystal structures are performed on simulated diffraction data of periodic structures and quasicrystals. A novel model-independent figure of merit, which characterizes the reliability of the retrieved phase of each reflection, is introduced and tested. The results of the performance tests show that the quality of the phase retrieval highly depends on the presence or absence of an inversion center and on the algorithm used for solving the structure. Charge flipping has a higher success rate for solving structures, while low-density elimination leads to a higher accuracy in phase retrieval.
Permanent Link: http://hdl.handle.net/11104/0006332