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Title: Electronic structure and magnetic and hyperfine properties of Fe/V sandwiches and interfaces

Abstract

The electronic, magnetic, and hyperfine properties of 15-atom clusters of Fe/V superstructures are calculated using the first-principles discrete-variational X-italic..cap alpha.. method (DV-X-italic..cap alpha..). The superstructures include a monolayer of Fe sandwiched between two thick V layers, an Fe/V interface, and a single layer of Fe on bulk V. The numbers of V atoms in the first and second shells surrounding the central Fe atom (N-italic and M-italic, respectively) were varied and the trends exhibited by the electronic magnetic moments, ..mu.., hyperfine fields, H-italic/sub c-italic/, isomer shifts, IS, and the electric quadrupole splitting, ..delta../sub EQ/, were investigated. The results show that the magnetic moment on the central Fe atom does not decrease with increasing N-italic contrary to previous interpretations of experimental results. The dependence of the central atom magnetic moment on M-italic is minor. The magnetic hyperfine field decreases in magnitude with increasing N-italic and almost vanishes when N-italic = 8. The 3d-italic partial electronic density of states reflects asymmetry in the bonding between the spin-up and the spin-down states of Fe and V and the asymmetry becomes more pronounced with increasing N-italic. The isomer shift of Fe/V systems relative to ..cap alpha..-Fe becomes more negative as N-italic increases. A linearmore » correlation of the average H-italic/sub c-italic/ and IS is found and its slope determined. It is indicated that this slope could be used to determine ..cap alpha.., the isomer-shift calibration constant. The electric quadrupole splitting ..delta../sub EQ/ shows no regular trends. A model is proposed to explain the above trends.« less

Authors:
; ;
Publication Date:
Research Org.:
Department of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60201
OSTI Identifier:
5588104
Resource Type:
Journal Article
Journal Name:
Phys. Rev. B: Condens. Matter; (United States)
Additional Journal Information:
Journal Volume: 34:3
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; IRON; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; VANADIUM; ENERGY-LEVEL DENSITY; INTERFACES; ISOMER SHIFT; MAGNETIC MOMENTS; VARIATIONAL METHODS; ELEMENTS; METALS; PHYSICAL PROPERTIES; TRANSITION ELEMENTS; 360104* - Metals & Alloys- Physical Properties

Citation Formats

Elzain, M E, Ellis, D E, and Guenzburger, D. Electronic structure and magnetic and hyperfine properties of Fe/V sandwiches and interfaces. United States: N. p., 1986. Web. doi:10.1103/PhysRevB.34.1430.
Elzain, M E, Ellis, D E, & Guenzburger, D. Electronic structure and magnetic and hyperfine properties of Fe/V sandwiches and interfaces. United States. https://doi.org/10.1103/PhysRevB.34.1430
Elzain, M E, Ellis, D E, and Guenzburger, D. 1986. "Electronic structure and magnetic and hyperfine properties of Fe/V sandwiches and interfaces". United States. https://doi.org/10.1103/PhysRevB.34.1430.
@article{osti_5588104,
title = {Electronic structure and magnetic and hyperfine properties of Fe/V sandwiches and interfaces},
author = {Elzain, M E and Ellis, D E and Guenzburger, D},
abstractNote = {The electronic, magnetic, and hyperfine properties of 15-atom clusters of Fe/V superstructures are calculated using the first-principles discrete-variational X-italic..cap alpha.. method (DV-X-italic..cap alpha..). The superstructures include a monolayer of Fe sandwiched between two thick V layers, an Fe/V interface, and a single layer of Fe on bulk V. The numbers of V atoms in the first and second shells surrounding the central Fe atom (N-italic and M-italic, respectively) were varied and the trends exhibited by the electronic magnetic moments, ..mu.., hyperfine fields, H-italic/sub c-italic/, isomer shifts, IS, and the electric quadrupole splitting, ..delta../sub EQ/, were investigated. The results show that the magnetic moment on the central Fe atom does not decrease with increasing N-italic contrary to previous interpretations of experimental results. The dependence of the central atom magnetic moment on M-italic is minor. The magnetic hyperfine field decreases in magnitude with increasing N-italic and almost vanishes when N-italic = 8. The 3d-italic partial electronic density of states reflects asymmetry in the bonding between the spin-up and the spin-down states of Fe and V and the asymmetry becomes more pronounced with increasing N-italic. The isomer shift of Fe/V systems relative to ..cap alpha..-Fe becomes more negative as N-italic increases. A linear correlation of the average H-italic/sub c-italic/ and IS is found and its slope determined. It is indicated that this slope could be used to determine ..cap alpha.., the isomer-shift calibration constant. The electric quadrupole splitting ..delta../sub EQ/ shows no regular trends. A model is proposed to explain the above trends.},
doi = {10.1103/PhysRevB.34.1430},
url = {https://www.osti.gov/biblio/5588104}, journal = {Phys. Rev. B: Condens. Matter; (United States)},
number = ,
volume = 34:3,
place = {United States},
year = {1986},
month = {8}
}