Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt

Article

关键词: PERPENDICULAR MAGNETIC-ANISOTROPY;    INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    STRUCTURAL-PROPERTIES;    RECORDING MEDIA;    ORDERED ALLOYS;    THIN-FILMS;    BASIS-SET;    METALS;   

DOI  :  10.1103/PhysRevB.96.104408

来源: SCIE

【 摘 要 】

We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for perfectly ordered crystals, predict a MAE of similar to 3.0 meV per formula unit, which is significantly larger than experimentally measured values. Analyzing the effects of disorder by introducing stacking faults (SFs) and antisite defects (ASDs) in varying concentrations we are able to reconcile calculations with experimental data and show that even a low concentration of ASDs are able to reduce the MAE of FePt considerably. Investigating the effect of exact exchange and electron correlation within the adiabatic-connection dissipation fluctuation theorem in the random phase approximation (ACDFT-RPA) reveals a significantly smaller influence on the MAE. Thus the effect of disorder, and more specifically ASDs, is the crucial factor in explaining the deviation of common DFT calculations of FePt to experimental measurements.

【 授权许可】

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