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Prediction of incommensurate crystal structure in Ca at high pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2008 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 105, no 52, 20627-20630 p.Article in journal (Refereed) Published
Abstract [en]

Ca shows an interesting high-pressure phase transformation sequence, but, despite similar physical properties at high pressure and affinity in the electronic structure with its neighbors in the periodic table, no complex phase has been identified for Ca so far. We predict an incommensurate high-pressure phase of Ca from first principle calculations and describe a procedure of estimating incommensurate structure parameters by means of electronic structure calculations for periodic crystals. Thus, by using the ab initio technique for periodic structures, one can get not only reliable information about the electronic structure and structural parameters of an incommensurate phase, but also identify and predict such phases in new elements.

Place, publisher, year, edition, pages
2008. Vol. 105, no 52, 20627-20630 p.
Keyword [en]
ab initio calculations, alkali metals, alkaline-earth metals, augmented-wave method, phase-transitions, barium-iv, superconductivity, calcium, strontium
URN: urn:nbn:se:kth:diva-18077DOI: 10.1073/pnas.0810813105ISI: 000262092800013ScopusID: 2-s2.0-58749105804OAI: diva2:336123
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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