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A detailed theoretical investigation on the electronic and magnetic properties of t-phase of Mn₅₄Al₄₆ alloys with the CuAu tetragonal type of structure has been performed. All theoretical investigations of the electronic and magnetic properties have been done using the Korringa-Kohn-Rostoker (KKR) band structure method. The disorder in the system has been accounted for by means of the Coherent Potential Approximation (CPA). The spin resolved density of states (DOS) reflects the covalent nature of the interatomic bands. The calculated magnetic moments for the system Mn_54-xAl₄₆Zn_x show a non-linear variation with Zn content ranging between 4.06 µ_B/unit cell for Mn₅₄Al₄₆ (x = 0) to 4.68 µ_B /unit cell for Mn₅₀Al₄₆Zn₄ (x = 4), suggesting an optimum Zn doping of 4% for Mn, close to the value of 2.9 % determined by experiment. On the other side, the SPR-KKR calculations do not confirm the existence of an optimum Zn for Al substitution which maximizes the magnetic moment of the samples.

Keywords: band structure calculations, magnetic moments, density of states