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Realistic first-pri...
Realistic first-principles calculations of the magnetocaloric effect : applications to hcp Gd
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- Vieira, Rafael Martinho (författare)
- Uppsala universitet,Materialteori,Abo Akad Univ, Fac Sci & Engn, Phys, FI-20500 Turku, Finland.
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- Eriksson, Olle, 1960- (författare)
- Uppsala universitet,Örebro universitet,Institutionen för naturvetenskap och teknik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden,Materialteori,Materialfysik,Fasta tillståndets fysik,Örebro Univ, Sch Sci & Technol, Örebro, Sweden.
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- Björkman, T. (författare)
- Physics, Faculty of Science and Engineering, Åbo Akademi University, Turku, Finland,Abo Akad Univ, Fac Sci & Engn, Phys, FI-20500 Turku, Finland.
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- Bergman, Anders, 1978- (författare)
- Uppsala universitet,Materialteori
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- Herper, Heike C. (författare)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2022-02-07
- 2022
- Engelska.
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Ingår i: Materials Research Letters. - : Taylor & Francis. - 2166-3831. ; 10:3, s. 156-162
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- We present an efficient computational approach to evaluate field-dependent entropy of magnetocaloric materials from ab-initio methods. The temperature dependence is reported for the entropy change, specific heat and magnetization for hcp Gd. To obtain optimal accuracy in the calculations, a mixed-scheme for magnetic Monte Carlo simulations is proposed and found to be superior to using pure quantum or classic statistics. It is demonstrated that lattice and magnetic contributions play a role in the entropy change and that the dominating contribution comes from the magnetic contribution. The total calculated entropy change agrees with measurements at room temperature.IMPACT STATEMENT: Demonstration of the accuracy of ab-initio theory, coupled to statistical methods, for accurate calculations of the total entropy variation associated with the magnetic transition of Gd. Reproduction of experimental data of entropy change.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Magnetocaloric
- Gd
- entropy
- Monte Carlo
- mixed statistics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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