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Determination of the Structural Parameters of an Incommensurate Phase from First Principles: The Case of Sc-II
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
2009 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 102, no 8, 085701- p.Article in journal (Refereed) Published
Abstract [en]

We propose a procedure to accurately describe the structural parameters of an incommensurate phase using ab initio methods by approximating it with a set of analogous commensurate supercells. We apply this approach to obtain the structural parameters of the Sc-II phase, which has recently been identified as a complex incommensurate structure similar to Sr-V. The calculated incommensurate ratio gamma, lattice parameters, and Wyckoff positions of Sc-II are in excellent agreement with the available experimental data. Our results show that gamma increases with pressure up to 60 GPa approaching but never reaching the commensurate value 4/3. Hence calculations do not confirm the prediction made based on the reanalyzing of experimental data. When pressure exceeds 70 GPa, gamma shows a sharp decrease that might be considered as the precursor of a new structural phase transition.

Place, publisher, year, edition, pages
2009. Vol. 102, no 8, 085701- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-129897DOI: 10.1103/PhysRevLett.102.085701ISI: 000263816200032OAI: oai:DiVA.org:uu-129897DiVA: diva2:345578
Available from: 2010-08-26 Created: 2010-08-25 Last updated: 2017-12-12Bibliographically approved

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Skorodumova, Natalia V.Ahuja, Rajeev

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