TY - JOUR
T1 - Electronic Structure of the fcc Transition Metals Ir, Rh, Pt, and Pd
AU - Andersen, O. Krogh
N1 - Copyright (1970) by the American Physical Society.
PY - 1970
Y1 - 1970
N2 - We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states/atom)/Ry, respectively. Spin-orbit coupling is important for all four metals and the coupling parameter varies by 30% over the d bandwidth. Detailed comparisons with de Haas—van Alphen Fermi-surface dimensions have previously been presented and the agreement was very good. Comparison with measured electronic specific-heat coefficients γ and cyclotron masses indicate that the average mass enhancements are 1.37, 1.44, 1.63, and 1.66 for Ir, Rh, Pt, and Pd, respectively; and that for both Pt and Pd the partial enhancements on the closed electron surface and on the open hole surface are 1.51 and 1.68, respectively. Saddle points in the fifth band are important for the large peak in N(E) near the top of the d band. The experimental γ(x) for RhxPd1-x is not uniformly enhanced over the calculated rigid-band γ(x). The experimentally observed field and temperature dependences of the magnetic susceptibility for Pd are consistent with the calculated N(E).
AB - We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states/atom)/Ry, respectively. Spin-orbit coupling is important for all four metals and the coupling parameter varies by 30% over the d bandwidth. Detailed comparisons with de Haas—van Alphen Fermi-surface dimensions have previously been presented and the agreement was very good. Comparison with measured electronic specific-heat coefficients γ and cyclotron masses indicate that the average mass enhancements are 1.37, 1.44, 1.63, and 1.66 for Ir, Rh, Pt, and Pd, respectively; and that for both Pt and Pd the partial enhancements on the closed electron surface and on the open hole surface are 1.51 and 1.68, respectively. Saddle points in the fifth band are important for the large peak in N(E) near the top of the d band. The experimental γ(x) for RhxPd1-x is not uniformly enhanced over the calculated rigid-band γ(x). The experimentally observed field and temperature dependences of the magnetic susceptibility for Pd are consistent with the calculated N(E).
U2 - 10.1103/PhysRevB.2.883
DO - 10.1103/PhysRevB.2.883
M3 - Journal article
SN - 2469-9950
VL - 2
SP - 883
EP - 906
JO - Physical Review B
JF - Physical Review B
IS - 4
ER -