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Static equation of ...
Static equation of state of bcc iron
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- Zhang, Hualei (author)
- KTH,Materialvetenskap
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- Lu, Song (author)
- KTH,Materialvetenskap
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- Punkkinen, Marko Patrick John (author)
- KTH,Materialvetenskap
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- Hu, Qing-Miao (author)
- KTH,Materialvetenskap
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- Johansson, Börje (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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- Vitos, Levente (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- 2010
- 2010
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 82:13, s. 132409-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- Body-centered-cubic (bcc) iron is one of the most investigated solid-state systems. Using four different density-functional methods, we show that there is a magnetic transition close to the ground-state volume of bcc Fe, which originates from the particular magnetic band structure. The common equation of state functions, used to determine the basic ground-state physical quantities from the calculated total energies, cannot capture the physics of this magnetic transition leading to serious underestimation of the Fe bulk modulus. Ignorance of the magnetic transition found here is reflected by large scatter of the published theoretical bulk moduli of ferromagnetic bcc Fe. Due to the low performance of the exchange-correlation functionals, most of the erroneous results are accidentally in good agreement with the experimental values. The present finding is of fundamental importance, especially taking into account that bcc Fe is frequently used as a test system in assessing the performance of exchange-correlation approximations or total-energy methods.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Övrig annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Material physics with surface physics
- Materialfysik med ytfysik
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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