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Lattice dynamics of anharmonic solids from first principles
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 18, 180301- p.Article in journal (Refereed) Published
Abstract [en]

An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic-or higher order-potential energy surface at finite temperatures. It is designed to work even for strongly anharmonic systems where the traditional quasiharmonic approximation fails. The accuracy and convergence of the method are controlled in a straightforward way. Excellent agreement of the calculated phonon dispersion relations at finite temperature with experimental results for bcc Li and bcc Zr is demonstrated.

Place, publisher, year, edition, pages
American Physical Society , 2011. Vol. 84, no 18, 180301- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-72810DOI: 10.1103/PhysRevB.84.180301ISI: 000297099800001OAI: oai:DiVA.org:liu-72810DiVA: diva2:463285
Note
Funding Agencies|Swedish Research Council (VR)||Available from: 2011-12-09 Created: 2011-12-08 Last updated: 2017-12-08
In thesis
1. Thermal properties of materials from first principles
Open this publication in new window or tab >>Thermal properties of materials from first principles
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. This is realised using first principles calculations.

The class of methods based on density functional theory generally ignores temperature effects. To accurately describe the intermediate temperature characteristics I have made adjustments to existing frameworks and developed a qualitatively new method. The new technique, the high temperature effective potential method, is a general theory. The validity is proven on a number of model systems.

Other subprojects include low-dimensional segregation effects, adjustments to defect concentration formalism and optimisations of ionic conductivity.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 62 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1453
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78755 (URN)978-91-7519-884-2 (ISBN)
Public defence
2012-06-15, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 14:00 (English)
Opponent
Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2012-06-20Bibliographically approved

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Hellman, OlleAbrikosov, IgorSimak, Sergey

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