About our Database for RE Materials

Principal Investigators:

Cai-Zhuang Wang (Ames Laboratory)


In collaboration with:

Weiyi Xia, Renhai Wang (GDUT), Chao Zhang (YTU), Huaijun Sun(ZAFU)


Fundings:

Our project is supported by the National Science Foundation (NSF) through the Designing Materials to Revolutionize and Engineer our Future (DMREF) program (Award Numbers: 1729202, 1729288, 1729677).

Computational Resources:

HPC resources were provided by the Texas Advanced Computing Center (TACC), through the Extreme Science and Engineering Discovery Environment (XSEDE), and the National Energy Research Scientific Computing Center (NERSC).

Methodologies:

Crystal structure search:
Adaptive genetic algorithm (AGA)
First-principles calculations:
Density-functional theory (DFT) combined with pseudopotentials (PARSEC, QE, and VASP)
Linear muffin-tin orbital (LMTO) and KKR Green's function methods (Questaal)
References:
[1] B. Balasubramanian et al. Mol. Syst. Des. Eng. 5, 1098-1117 (2020). [Review Article]
[2] M. Sakurai et al. Phys. Rev. Materials 4, 114408 (2020). [selected as Editors' Suggestion]

Original papers for specific rare-earth-free magnets on our database:

La-Co-Pb
  1. R. Wang et al., Phys. Chem. Chem. Phys. 18, 31680 (2016).
La-Si-P
  1. H. Sun et al., Phys. Chem. Chem. Phys. 18, 31680 (2016).
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: