TY - JOUR

T1 - SELF-CONSISTENT ELECTRONIC STRUCTURES STUDIES OF MAGNETISM AND SUPERCONDUCTIVITY IN C15 COMPOUNDS

T2 - ZrZn//2 AND ZrV//2.

AU - Huang, Meichun

AU - Freeman, Arthur J

AU - Jansen, H. J.F.

PY - 1987/6/1

Y1 - 1987/6/1

N2 - 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.

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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M3 - Article

AN - SCOPUS:0023364122

SN - 0253-5831

VL - 30

SP - 661

EP - 672

JO - Scientia sinica. Series A. Mathematical, physical, astronomical and technical sciences

JF - Scientia sinica. Series A. Mathematical, physical, astronomical and technical sciences

IS - 6

ER -