About our Database for Novel Magnetic Materials

Principal Investigators:

James R. Chelikowsky (University of Texas at Austin)
Kai-Ming Ho and Cai-Zhuang Wang (Iowa State University)
David Sellmyer and XiaoShan Xu (University of Nebraska–Lincoln)

In collaboration with:

Masahiro Sakurai and Timothy Liao (UT Austin)
Haidi Wang, Xin Zhao, Yang Sun, Chao Zhang, Huaijun Sun, and Renhai Wang (ISU)
Songyou Wang (Fudan University)

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:

Fe-N, Co-N, Fe-Co-N
  1. X. Zhao et al., Phys. Chem. Chem. Phys. 18, 31680 (2016).
  2. X. Zhao et al., Phys. Rev. B 94, 224424 (2016).
  3. M. Sakurai et al., Phys. Rev. Materials 2, 024401 (2018).
Fe-C, Co-C, Fe-Co-C
  1. S. Q. Wu et al., J. Phys. D: Appl. Phys. 50, 215005 (2017).
Fe-Ni-B
  1. M. Sakurai et al., Phys. Rev. Materials 4, 084402 (2020).
Fe-Si, Co-Si
  1. B. Balasubramanian et al., Appl. Phys. Lett. 108, 152406 (2016).
  2. X. Zhao et al., Phys. Rev. B 96, 024422 (2017).
  3. Z. Yang et al., J. Appl. Phys. 124, 073901 (2018).
Fe-S, Fe-Co-S
  1. S. Yu et al., J. Phys. D: Appl. Phys. 51, 075001 (2018).
Y-Co, Zr-Co, Zr-Co-B
  1. X. Zhao et al., Phys. Rev. Lett. 112, 045502 (2014).
  2. B. Balasubramanian et al. J. Phys.: Condens. Matter 26, 064204 (2014).
  3. X. Zhao et al., J. Appl. Phys. 117, 243902 (2015).
  4. M. Sakurai et al., Phys. Rev. Materials 2, 084410 (2018).
Fe-Co-Ti, Fe-Co-Nb, Fe-Co-Mn
  1. J. Zhang et al., J. Phys. D: Appl. Phys. 49, 175002 (2016).
  2. B. Balasubramanian et al. APL Materials 4, 116109 (2016).
  3. X. Xu et al., J. Phys. D. Appl. Phys. 50, 025002 (2017).
  4. M. Sakurai et al., Phys. Rev. Materials 3, 044402 (2019).
  5. H. Wang et al., Phys. Rev. Materials 3, 064403 (2019).
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: