SELF-CONSISTENT ELECTRONIC STRUCTURES STUDIES OF MAGNETISM AND SUPERCONDUCTIVITY IN C15 COMPOUNDS

ZrZn//2 AND ZrV//2.

Meichun Huang, Arthur J Freeman, H. J F Jansen

Research output: Contribution to journalArticle

Abstract

The application of the newly-developed, all-electron, full-potential, linearized, augmented plane wave (FLAPW) method for bulk in the electronic structure of the cubic Laves phase (C15) compound ZrZn//2 and ZrV//2 is presented; the results have been applied to the calculation and discussion of the magnetic and superconducting properties of these materials. The computations are performed in the magnetic and superconducting properties of these materials. The computations are performed in two states: (i) self-consistent warped muffin-tin and (ii) self-consistent full potential and spin orbit coupling included after either stage. The effect of inclusion of the non-spherical terms inside the muffin-tins on eigenvalues is small, of the order 1 mRy. However, as some of the bands near the E//F are flat, this effect could become noticeable in the value of DOS at E//F. The most important difference between the materials ZrZn//2 and ZrV//2 is the position of the d-bands derived from the Zn and V atoms. Results for the superconducting transition temperature of these materials are much improved as compared to those of the earlier calculations. The average T//c predicted in this paper is 15 K for ZrV//2 and 4 K for ZrZn//2.

Original languageEnglish
Pages (from-to)661-672
Number of pages12
JournalScientia sinica. Series A. Mathematical, physical, astronomical and technical sciences
Volume30
Issue number6
Publication statusPublished - Jun 1987

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Magnetism
Superconductivity
Electronic structure
Tin
DOS
Superconducting transition temperature
Orbits
Atoms
Electrons

ASJC Scopus subject areas

  • Engineering(all)

Cite this

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title = "SELF-CONSISTENT ELECTRONIC STRUCTURES STUDIES OF MAGNETISM AND SUPERCONDUCTIVITY IN C15 COMPOUNDS: ZrZn//2 AND ZrV//2.",
abstract = "The application of the newly-developed, all-electron, full-potential, linearized, augmented plane wave (FLAPW) method for bulk in the electronic structure of the cubic Laves phase (C15) compound ZrZn//2 and ZrV//2 is presented; the results have been applied to the calculation and discussion of the magnetic and superconducting properties of these materials. The computations are performed in the magnetic and superconducting properties of these materials. The computations are performed in two states: (i) self-consistent warped muffin-tin and (ii) self-consistent full potential and spin orbit coupling included after either stage. The effect of inclusion of the non-spherical terms inside the muffin-tins on eigenvalues is small, of the order 1 mRy. However, as some of the bands near the E//F are flat, this effect could become noticeable in the value of DOS at E//F. The most important difference between the materials ZrZn//2 and ZrV//2 is the position of the d-bands derived from the Zn and V atoms. Results for the superconducting transition temperature of these materials are much improved as compared to those of the earlier calculations. The average T//c predicted in this paper is 15 K for ZrV//2 and 4 K for ZrZn//2.",
author = "Meichun Huang and Freeman, {Arthur J} and Jansen, {H. J F}",
year = "1987",
month = "6",
language = "English",
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pages = "661--672",
journal = "Scientia Sinica, Series A: Mathematical, Physical, Astronomical & Technical Sciences",
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AB - The application of the newly-developed, all-electron, full-potential, linearized, augmented plane wave (FLAPW) method for bulk in the electronic structure of the cubic Laves phase (C15) compound ZrZn//2 and ZrV//2 is presented; the results have been applied to the calculation and discussion of the magnetic and superconducting properties of these materials. The computations are performed in the magnetic and superconducting properties of these materials. The computations are performed in two states: (i) self-consistent warped muffin-tin and (ii) self-consistent full potential and spin orbit coupling included after either stage. The effect of inclusion of the non-spherical terms inside the muffin-tins on eigenvalues is small, of the order 1 mRy. However, as some of the bands near the E//F are flat, this effect could become noticeable in the value of DOS at E//F. The most important difference between the materials ZrZn//2 and ZrV//2 is the position of the d-bands derived from the Zn and V atoms. Results for the superconducting transition temperature of these materials are much improved as compared to those of the earlier calculations. The average T//c predicted in this paper is 15 K for ZrV//2 and 4 K for ZrZn//2.

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