Abstract
In this paper a computational high-throughput screening (HTS) approach to the search for alternative permanent magnetic materials is presented. Systems considered for a start are binary intermetallic compounds composed of rare-earth (RE) and transition metal (TM) elements. With the tight-binding-linear muffin-tin-orbital-atomic-sphere-approximation (TB-LMTO-ASA) method of density functional theory (DFT) a variety of RE–TM intermetallic phases is investigated and their magnetic properties are obtained at rather low computational costs. Next, interstitial elements such as boron, carbon and nitrogen in these phases are considered. For promising candidate phases with high and stable spontaneous ferromagnetic polarization, the calculated local magnetic moments and exchange coupling parameters, as obtained from TB-LMTO-ASA calculations, are then used for Monte Carlo simulations to identify candidates with sufficiently high Curie temperatures (Tc). Finally, magnetocrystalline anisotropy constants (K1) of the most promising candidate phases are calculated with accurate, potential-shape-unrestricted DFT calculations using the Vienna ab initio simulation package. The computational HTS procedure is illustrated by results for a selection of hard-magnetic RE–TM phases like RETM5, RE2TM17 and RE2TM14B.
Highlights
IntroductionIn a very recent paper by Curtarolo et al (2013) a way toward an automated and efficient computational materials-design procedure was reviewed, and among the different areas of applications discussed magnetic materials were considered
In this paper we presented an efficient and robust high-throughput screening (HTS) methodology for the systematic computation of the intrinsic magnetic properties of various intermetallic RE–transition metal (TM) compounds by using fast and reliable first-principle methods based on density functional theory (DFT)
The HTS procedure was tested for a selection of known hard magnetic phases such as RETM5, RE2TM17 and RE2TM14B
Summary
In a very recent paper by Curtarolo et al (2013) a way toward an automated and efficient computational materials-design procedure was reviewed, and among the different areas of applications discussed magnetic materials were considered This high-throughput screening (HTS) procedure combines a first-principles method of density functional theory (DFT) for computing the magnetic and thermodynamic properties of materials with the development of a large database of material parameters and the application of data mining procedures (Curtarolo et al 2013). It is of great importance for the theoretical search for hard-magnetic materials to gain detailed insight into the most relevant physical mechanisms which determine the intrinsic properties of the hard-magnetic materials (Fahnle et al 1993). From the theoretical point of view, one can compute the local and total magnetic moments, exchange interactions as well as anisotropy constants which can deliver reasonable estimates for the desired intrinsic properties of the magnetic materials
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