Structural and magnetic ground-state properties of gamma-FeMn alloys from ab initio calculations

Article

关键词: TOTAL-ENERGY CALCULATIONS;    SPIN-DENSITY WAVE;    ELECTRONIC-STRUCTURE;    MN ALLOYS;    ANTIFERROMAGNETISM;    DYNAMICS;    ACCURATE;    CU(100);    PHASE;    GAS;   

DOI  :  10.1103/PhysRevB.84.104423

来源: SCIE

【 摘 要 】

The magnetic properties of fcc-FeMn alloys, especially at the Fe0.5Mn0.5 composition, have been the subject of intense experimental and theoretical investigations for several decades. We carry out an ab initio theoretical study of this system, including simultaneous optimization of structural and magnetic properties, and find that the ground state is the locally relaxed noncollinear 3Q antiferromagnetic structure. We also show that the two most frequently used parameterizations of the generalized gradient approximation not only fail to reproduce the equilibrium lattice constant of FeMn alloys, and consequently the magnetic properties, but also internally yield qualitatively different results. For practical studies of these alloys, which currently attract great attention, we propose a set of approximations, which is internally consistent, and brings the equilibrium lattice constant and magnetic properties in good agreement with the experiment in the whole range of alloy compositions.

【 授权许可】

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