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Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7724-8299
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
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2017 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 95, no 5, 054426Article in journal (Refereed) Published
Abstract [en]

Using an efficient first-principles computational scheme for paramagnetic body-centered cubic (bcc) and face-centered cubic (fcc) Fe, we investigate the impact of thermal longitudinal spin fluctuations (LSFs) on the thermal lattice expansion. The equilibrium physical parameters are derived from the self-consistent Helmholtz free energy, in which the LSFs are considered within the adiabatic approximation and the anharmonic lattice vibration effect is included using the Debye-Grüneisen model taking into account the interplay between thermal, magnetic, and elastic degrees of freedom. Thermal LSFs are energetically more favorable in the fcc phase than in the bcc one giving a sizable contribution to the linear thermal expansion of γ-Fe. The present scheme leads to accurate temperature-dependent equilibrium Wigner-Seitz radius, bulk modulus, and Debye temperature within the stability fields of the two phases and demonstrates the importance of thermal spin fluctuations in paramagnetic Fe.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 95, no 5, 054426
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Condensed Matter Physics
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URN: urn:nbn:se:kth:diva-207999DOI: 10.1103/PhysRevB.95.054426ISI: 000394655800005Scopus ID: 2-s2.0-85014515470OAI: oai:DiVA.org:kth-207999DiVA: diva2:1106848
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QC 2017-06-08

Available from: 2017-06-08 Created: 2017-06-08 Last updated: 2017-11-10Bibliographically approved

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Li, WeiSchönecker, StephanVitos, Levente

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