Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G48: Electrons, Phonons, Electron-Phonon Scattering, and Phononics II
11:30 AM–2:30 PM,
Tuesday, March 15, 2022
Room: McCormick Place W-471A
Sponsoring
Units:
DCOMP DMP
Chair: Feliciano Giustino, University of Texas
Abstract: G48.00012 : Lattice dynamics effects on magnetocrystalline anisotropy energy of YCo5 from first principles*
2:06 PM–2:18 PM
Presenter:
Guangzong Xing
(National Institute for Materials Science)
Authors:
Guangzong Xing
(National Institute for Materials Science)
Yoshio Miura
(National Institute for Materials Science)
Terumasa Tadano
(National Institute for Materials Science)
In this study, we investigated lattice dynamics (LD) effects on the MCA energy of YCo5 using first-principles calculations. We show that YCo5 is dynamically unstable within harmonic approximation, and this instability can be stabilized either by reducing the number of valance electrons or increasing temperature. We calculated the temperature-dependent MCA energy using both LD and ab initio molecular dynamics (AIMD) methods. We show that the MCA energies determined using both approaches decrease significantly with temperature. We discuss the origin of this temperature decay based on these approaches.
[1] C. E. Patrick et al. Phys. Rev. Lett. 120, 097202 (2018)
[2] A. Uruu et al. Phys. Rev. B 102, 115126 (2020)
*This work was partially supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) as the Elements Strategy Initiative Center for Magnetic Materials (ESCIMM), Grant Number JPMXP0112101004, and as "Program for Promoting Researchers on the Supercomputer Fugaku" (DPMSD)
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