Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn2 and ZrV2

Mei Chun Huang, H. J F Jansen, Arthur J Freeman

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Abstract

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn2 and ZrV2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at EF in ZnZr2. The most important difference between the materials ZrZn2 and ZrV2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter sp. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr2.

Original languageEnglish
Pages (from-to)3489-3496
Number of pages8
JournalPhysical Review B
Volume37
Issue number7
DOIs
Publication statusPublished - 1988

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Magnetism
Superconductivity
Electronic structure
tin
plane waves
superconductivity
electronic structure
Tin
Laves phases
Fermi surfaces
Spin fluctuations
eigenvalues
Fermi surface
transition temperature
inclusions
rocks
magnetic properties
Fermi level
orbits
Electronic properties

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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title = "Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn2 and ZrV2",
abstract = "The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn2 and ZrV2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at EF in ZnZr2. The most important difference between the materials ZrZn2 and ZrV2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter sp. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr2.",
author = "Huang, {Mei Chun} and Jansen, {H. J F} and Freeman, {Arthur J}",
year = "1988",
doi = "10.1103/PhysRevB.37.3489",
language = "English",
volume = "37",
pages = "3489--3496",
journal = "Physical Review B-Condensed Matter",
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AU - Freeman, Arthur J

PY - 1988

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AB - The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn2 and ZrV2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at EF in ZnZr2. The most important difference between the materials ZrZn2 and ZrV2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter sp. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr2.

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