Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo$_5$ from first principles

TL;DR

This study investigates how lattice vibrations influence the stability and magnetic anisotropy of YCo$_5$, revealing that hole doping stabilizes phonons and significantly affects temperature-dependent magnetic properties.

Contribution

It demonstrates the impact of lattice dynamics on MCA energy and shows that hole doping stabilizes phonons and alters temperature effects on magnetic anisotropy in YCo$_5$.

Findings

YCo$_5$ with 56 electrons is dynamically unstable due to antibonding states.

Hole doping stabilizes phonons by depopulating antibonding states.

Lattice dynamics significantly influence the temperature dependence of MCA energy.

Abstract

We study the lattice dynamics effects on the phase stability and magnetocrystalline anisotropy (MCA) energy of CaCu$_5$-type YCo$_5$ at finite temperatures using first-principles calculations based on density functional theory (DFT). Harmonic lattice dynamics (HLD) calculations indicate that YCo$_5$ with 56 full valance electrons is dynamically unstable and this instability can be cured by reducing the number of electrons ($N_e$). Crystal orbital Hamilton population analysis reveals that the observed phonon instability originates from the large population of antibonding states near the Fermi level, which is dominated by the Co atoms in the honeycomb layer. The antibonding state depopulates with decreasing $N_e$, resulting in stable phonons for hole-doped YCo$_5$ with $N_e$ $\leq$ 55. We then evaluate the temperature-dependent MCA energy using both HLD and $ab$ $initio$ molecular dynamics (AIMD) methods. For the pristine YCo$_5$, we observe a very weak temperature decay of the MCA energy, indicating little effect of lattice dynamics. Also, the MCA energies evaluated with AIMD at all target temperatures are larger than that of the static hexagonal lattice at 0 K, which is mainly attributed to the structural distortion driven by soft phonon modes. In the hole-doped YCo$_5$, where the distortion is suppressed, a considerable temperature decay in MCA energy is obtained both in HLD and AIMD methods, showing that lattice dynamics effects on MCA energy are non-negligible.