Electronic structures and magnetism of CuAu-type MnNi and MnGa

 

AkimasaSakuma

Magnetic and Electronic Materials Research Laboratory, Hitachi Metals Ltd., 5200 Mikajiri, Kumagaya, Saitama 360, Japan

Received 24 June 1997, Revised 28 October 1997, Available online 29 December 1998.

 

Abstract

Electronic and magnetic structures of CuAu-type MnNi and MnGa have been studied by LMTO-ASA including the spin–orbit interaction in the frame of the LSD. In MnNi, the anti-parallel arrangement of the Mn moments lowers the electronic energy by forming a pseudo-gap in the energy bands. The Mn moment lies in the c-plane with a value of 3.29 μ_B. The magnetocrystalline anisotropy constant, K_u is found to be −9.7×10⁵ J/m³. In MnGa, the hybridization between the Mn d electrons and the delocalized Ga p electrons promotes an itineracy of the Mn d electrons. This reduces the Mn moment to 2.51 μ_B but aligns the moments ferromagnetically along the c-axis with K_u of 2.6×10⁶ J/m³. Based on these two results, we have discussed the condition of metallic ferromagnetism of the Mn alloys.

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