The 3D electronic band calculation of nickel by the extended Hu¨ckel method

An expression for the calculation of 3d electronic band structures of metallic nickel is given in the tight-binding scheme using the extended Hu¨ckel method. An explicit formulation in the nearest neighbor approximation is given and the accuracy of the nearest neighbor approximation is discussed. It is found that when a combination of two Slater wave functions is used for each 3d orbital, and when overlap matrix elements between neighbors are included until convergence is achieved, the resulting 3d band structures and band width agree well with those obtained from ab initio tight-binding calculations. For nickel, this calculation gives a 3d band width of 2.48 eV, a degeneracy temperature of 2.8 × 10³ K and a linear, low temperature electronic heat coefficient of 1.9 × 10^?3 cal mol^?1 deg^?2.