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First-principles study of magnetism in Pd3Fe under pressure
Indian Inst Technol Guwahati, Dept Phys, Gauhati 781039, Assam, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Indian Inst Technol Guwahati, Dept Phys, Gauhati 781039, Assam, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 2, 024419Article in journal (Refereed) Published
Abstract [en]

Recent experiments on Pd3Fe intermetallics [M. L. Winterrose et al., Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous volume collapse and a substantial increase in bulk modulus around the pressure where invar behavior is observed. With the help of first-principles density functional theory based calculations, we have explored various magnetic phases (ferromagnetic, fully and partially disordered local moment, spin spiral) in order to understand the effect of pressure on magnetism. Our calculations reveal that the system does not undergo a transition from a ferromagnetic to a spin-disordered state, as was thought to be the possible mechanism to explain the invar behavior of this system. We rather suggest that the anomaly in the system could possibly be due to the transition from a collinear state to noncollinear magnetic states upon the application of pressure.

Place, publisher, year, edition, pages
2012. Vol. 86, no 2, 024419
Keyword [en]
Electronic-Structure; Alloys; Invar; Origin
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-220066DOI: 10.1103/PhysRevB.86.024419ISI: 000306409600006OAI: oai:DiVA.org:uu-220066DiVA: diva2:703989
Available from: 2014-03-10 Created: 2014-03-10 Last updated: 2017-12-05Bibliographically approved

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Sanyal, Biplab

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