Electronic structures and magnetic properties of T2P (T=Mn, Fe, Ni)

Abstract
The electronic structures of T2P (T=Mn, Fe, Ni) which have two types of T atoms TI and TII, were calculated by the KKR and the LMTO methods in the framework of the LSD approximation. From the position of the Fermi level in the paramagnetic DOS, one can roughly guess that Mn2P exhibits antiferromagnetism, Fe2P ferromagnetism and Ni2P paramagnetism and that the magnetic moment is smaller on TI than on TII in T2P. The existence of the very sharp and high peak of DOS at the Fermi level suggests that the magnetic properties of Fe2P are sensitive to the experimental conditions. Electrons transfer from the P and TII atoms to TI atoms.

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