Lattice dynamics effects in magnetic materials

The atomic nuclei that make up materials are not stationary in space, but fluctuate thermally or quantum. These fluctuations are known to affect the stability and electronic states of materials. In this research, we aim at quantitative prediction of nuclear fluctuation effects in magnetic materials, and are developing a new method using first-principles phonon calculations and performing applied calculations. Recently, we have performed comprehensive phonon calculations for binary alloys composed of rare earths and iron, and analyzed phonon effects on phase stability. We found that phonon entropy has the effect of stabilizing many metastable phases at finite temperatures (Xing et al., 2021). We are also interested in the effects of spin-phonon coupling on magnetism, including magnetic moments, exchange coupling, and crystal magnetic anisotropy at finite temperatures, and are conducting fundamental research including method development. (Xing et al., 2022)

References

2022

Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo_5 from first principles

Guangzong Xing, Yoshio Miura, and Terumasa Tadano

Phys. Rev. B, Mar 2022

DOI arXiv Bib

@article{Xing2022-iv,
  title = {Lattice dynamics and its effects on magnetocrystalline
                 anisotropy energy of pristine and hole-doped {YCo$_5$} from first
                 principles},
  author = {Xing, Guangzong and Miura, Yoshio and Tadano, Terumasa},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society,},
  volume = {105},
  number = {10},
  pages = {104427},
  month = mar,
  year = {2022},
  issn = {0163-1829, 2469-9950},
  doi = {10.1103/PhysRevB.105.104427},
}

2021

Lattice dynamics effects on finite-temperature stability of R_1-xFe_x (R = Y, Ce, Nd, Sm, and Dy) alloys from first principles

Guangzong Xing, Takahiro Ishikawa , Yoshio Miura, Takashi Miyake , and Terumasa Tadano

J. Alloys Compd., Sep 2021

DOI arXiv Bib

@article{Xing2021-ql,
  title = {Lattice dynamics effects on finite-temperature stability of
                 {$R_{1-x}$Fe$_x$} (R = Y, Ce, Nd, Sm, and Dy) alloys from first principles},
  author = {Xing, Guangzong and Ishikawa, Takahiro and Miura, Yoshio and Miyake, Takashi and Tadano, Terumasa},
  journal = {J. Alloys Compd.},
  publisher = {Elsevier BV},
  volume = {874},
  number = {159754},
  pages = {159754},
  month = sep,
  year = {2021},
  language = {en},
  issn = {0925-8388, 1873-4669},
  doi = {10.1016/j.jallcom.2021.159754},
}