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Determination of the Structural Parameters of an Incommensurate Phase from First Principles: The Case of Sc-II
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
2009 (engelsk)Inngår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 102, nr 8, s. 085701-Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2009. Vol. 102, nr 8, s. 085701-
Emneord [en]
HIGH-PRESSURE PHASE, GENERALIZED GRADIENT APPROXIMATION, CRYSTAL-STRUCTURE, BARIUM-IV, SCANDIUM
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-32290DOI: 10.1103/PhysRevLett.102.085701ISI: 000263816200032Scopus ID: 2-s2.0-61449259828OAI: oai:DiVA.org:kth-32290DiVA, id: diva2:409763
Merknad
QC 20110411Tilgjengelig fra: 2011-04-11 Laget: 2011-04-11 Sist oppdatert: 2017-12-11bibliografisk kontrollert

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