Overlayers, interlayers, and surface alloys of Mn on the Cu(111) surface

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    ELECTRONIC-STRUCTURE;    ENERGY;    RELAXATION;    STABILITY;    MAGNETISM;    MOLECULES;    SPECTRA;    SOLIDS;    GROWTH;   

DOI  :  10.1103/PhysRevB.62.4726

来源: SCIE

【 摘 要 】

The energetics of various surface alloys of manganese on copper (111) are calculated and their stability against clustering and/or interdiffusion is determined by an ab initio method. The interplay between stoichiometry, chemical, and magnetic ordering allows for a large variety of ordered alloys; only two are found to be stable against clustering: a 33% alloy and a 50% alloy of antiferromagnetically ordered Mn chains. Thermodynamic considerations indicate that only the 33% alloy will be formed at temperatures typical for epitaxial growth. The results;are compared to recent scanning tunneling microscopy experiments.

【 授权许可】

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