Abstract
The electronic structure of tetragonal nickel phosphide is calculated by a first-principles orthogonalized linear combination of atomic orbitals method which is extended to included an orbital-charge-self-consistent procedure. The calculated density of states is in good agreement with XPS measurement. The Fermi level is located at the steep edge of the Ni d-band which is mainly derived from Ni atoms with two P atoms as nearest neighbors. A charge transfer of 0.46 electron to each P atom is obtained.
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