ab initio calculations, all-d metal Heusler alloys, atomic arrangement, magnetocrystalline anisotropy
Abstract
The paper presents a theoretical study of the effect of different atomic and magnetic orderings on the structural and magnetic properties of Mn2Ni1+xTi1-x alloys, which are composed entirely of transition metals. Using the density functional theory, we predict the structural ground states and magnetic reference states of compounds with x = 0, 0,25, 0,5, and 0,75 in both cubic austenite and tetragonal martensite phases. Partial substitution of Ti atoms with Ni leads to an increase in the energy barrier between structural phases, to a change from a layered atomic ordering to an alternating staggered order, and to a change from antiferromagnetic to ferromagnetic spin alignment in the cubic phase. All compounds with tetragonally distorted structures reveal the out-of-plane spin configuration and easy axis magnetocrystalline anisotropy except tetragonal L10 phase of Mn2NiTi. For the latter structure, easy-plane magnetic anisotropy is observed. The calculated values of anisotropy are comparable with those of tetragonal L10-FeNi.
Author Biographies
Vladimir Vladimirovich Sokolovskiy, Chelyabinsk State University, Chelyabinsk
Dr. Sc. (Physics and Mathematics), Associate Professor
Vasiliy Dmitrievich Buchelnikov, Chelyabinsk State University, Chelyabinsk
Dr. Sc. (Physics and Mathematics), Professor
Daoyong Cong, Beijing University of Science and Technology, Beijing
