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Title: Prediction of magnetic moment collapse in ZrFe{sub 2} under hydrostatic pressure

Electronic structure and magnetic properties of ZrFe{sub 2} in the cubic Laves phase are investigated by calculations based on density functional theory. The magnetic moment decreases with the increase of the hydrostatic pressure in an unusual way: Two-step magnetic collapse is predicted. The first one is a continuous change from 1.53 μ{sub B}/Fe to 0.63 μ{sub B}/Fe at about 3.6 GPa, and the other is from 0.25 μ{sub B}/Fe to the nonmagnetic state at about 15 GPa in a first order manner under the local spin density approximation of the exchange correlation potential. A metastable state with intermediate spin moment about 0.15 μ{sub B}/Fe may exist before that. We understand this process by the changes of density of states during it. The magnetic moment decreases under the pressure in the vicinity of the experimental lattice constant with dlnm/dp=−0.038 GPa{sup −1}. The spontaneous volume magnetostriction is 3.6%, which is huge enough to find potential applications in magnetostriction actuators and sensors. We suggest that the Invar effect of this compound may be understood when considering the magnetic moment variation according to the magnetostrictive model of Invar.
Authors:
;  [1]
  1. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 (China)
Publication Date:
OSTI Identifier:
22402921
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACTUATORS; APPROXIMATIONS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; INTERMETALLIC COMPOUNDS; INVAR; IRON; LATTICE PARAMETERS; LAVES PHASES; MAGNETIC MOMENTS; MAGNETOSTRICTION; METASTABLE STATES; POTENTIALS; PRESSURE RANGE GIGA PA; SENSORS; SPIN; ZIRCONIUM