Effects of d-band hole doping on electronic structure, magnetism, and superconductivity in Fe- and Co-doped MgCNi3

In Gee Kim, Jae Il Lee, Arthur J Freeman

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32 Citations (Scopus)

Abstract

Electronic structures and magnetism of the nonoxide perovskite MgCNi3-xTx compounds (x=0, 1, 2, and 3; T=Co and Fe), based on recently found superconducting MgCNi3, have been investigated with first-principles all-electron full-potential linearized augmented plane-wave calculations within the local-(spin) density approximation. From the results of total-energy calculations, it is expected that (i) the suppression of superconductivity occurs faster for the Fe-doped case than for the Co-doped case with increase of x, and (ii) ferromagnetic transitions occur when x≥2 for the Co-doped cases, while the Fe-doped cases become ferromagnetic before x=2. From the calculated density of states, it is found that the superconductor MgCNi3 becomes paramagnetic and then ferromagnetic, as we increase the number of minority spin d-band holes via Co and Fe doping at Ni sites. A hypothetical system, MgC(FeCoNi), has also been calculated and found to be ferromagnetic with magnetic moments of 0.97, 0.24, and 0.03 μB for Fe, Co, and Ni, respectively, which are roughly proportional to the number of d-band holes of minority spin. These features are well explained by d-band spin splitting, as in conventional metallic ferromagnets.

Original languageEnglish
Article number064525
Pages (from-to)645251-645255
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number6
Publication statusPublished - Feb 1 2002

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Magnetism
Superconductivity
Electronic structure
superconductivity
Doping (additives)
electronic structure
minorities
Magnetic moments
Perovskite
Superconducting materials
Electrons
plane waves
magnetic moments
retarding
approximation
electrons
perovskite
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Effects of d-band hole doping on electronic structure, magnetism, and superconductivity in Fe- and Co-doped MgCNi3. / Kim, In Gee; Lee, Jae Il; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 6, 064525, 01.02.2002, p. 645251-645255.

Research output: Contribution to journalArticle

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