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Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400030, Peoples R China..
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400030, Peoples R China..
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 5, article id 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-Gruneisen 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 gamma-Fe. The present scheme leads to accurate temperature-dependent equilibriumWigner-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, article id 054426
National Category
Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-320456DOI: 10.1103/PhysRevB.95.054426ISI: 000394655800005OAI: oai:DiVA.org:uu-320456DiVA, id: diva2:1091445
Available from: 2017-04-26 Created: 2017-04-26 Last updated: 2017-11-29Bibliographically approved

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Vitos, Levente

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