Abstract
ABSTRACT First-principles calculation based on density functional theory is a powerful tool for understanding and designing magnetic materials. It enables us to quantitatively describe magnetic properties and structural stability, although further methodological developments for the treatment of strongly correlated 4f electrons and finite-temperature magnetism are needed. Here, we review recent developments of computational schemes for rare-earth magnet compounds, and summarize our theoretical studies on Nd2Fe14B and RFe12-type compounds. Effects of chemical substitution and interstitial dopants are clarified. We also discuss how data-driven approaches are used for studying multinary systems. Chemical composition can be optimized with fewer trials by the Bayesian optimization. We also present a data-assimilation method for predicting finite-temperature magnetization in wide composition space by integrating computational and experimental data.
Highlights
Ever since Strnat and Hoffer have developed YCo5 [1], rare-earth transition-metal (R-T) compounds form a class of hard-magnetic compounds
In the field of hard magnets, the Density functional theory (DFT)-disordered local moment (DLM) method has been applied to finite-temperature magne tization of YCo5 [39], and RCo5 (R=Y-Lu), where the R-4f electrons were treated in self interaction correction (SIC) with orbital polarization correction [40]
A bottleneck of this approach is that first-principles calculation includes a theoretical error originated from approximations contained in the calcu lation, thereby computational data systematically devi ates from true values, material dependence is captured
Summary
Ever since Strnat and Hoffer have developed YCo5 [1], rare-earth transition-metal (R-T) compounds form a class of hard-magnetic compounds. Search for stable phases of ironrich rare-earth compounds has been an important issue in the development of high-performance permanent magnets. Research activity in this direction has been. The RFe12-type compounds (R= rare earth) attract much attention because of its high Fe content It should be noted among many trials that Hirayama et al have successfully synthesized a NdFe12N film [10], sti mulated by first-principles calculation [11].
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