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The self-consistent...
The self-consistent ab initio lattice dynamical method
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- Souvatzis, Petros (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
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- Eriksson, Olle (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
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Katsnelson, M. I. (author)
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Rudin, S. P. (author)
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(creator_code:org_t)
- Elsevier BV, 2009
- 2009
- English.
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In: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 44:3, s. 888-894
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We describe a method for calculating temperature dependent phonon spectra self consistently from first principles. The method combines concepts from Born's self-consistent phonon approach with ab initio calculations of accurate interatomic forces in a supercell. Test calculations on the high temperature bcc phase of Ti, Zr, Hf, Sc and Y. as representative examples, reproduce the observed high temperature phonon frequencies with good accuracy. By use of an embedded atom potential we demonstrate the method's relevance in calculating approximate critical temperatures of solid-solid phase transitions for the hcp to bcc transition in Zr.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Self-consistent
- Phonon calculation
- Anharmonic
- Phase transition
- SCAILD
- Phonon-phonon interaction
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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