Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy

Abstract

Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force theorem for MCAE states that MCAE can be calculated by the band energy difference between two magnetization directions at a fixed potential. The maximally localized Wannier function can be utilized to construct a compact Hilbert space of low-lying electron states and interpolate band eigenvalues with high precession. We combine the force theorem and the Wannier interpolation of eigenvalues together to improve the efficiency of MCAE calculations with no loss of accuracy. We use a Fe chain, a Fe monolayer and a FeNi alloy as examples and demonstrate that the Wannier interpolation method for MCAE is able to reduce the computational cost significantly and remain accurate simultaneously, compared with a direct ab-initio calculation on a very dense k-point mesh. This efficient Wannier interpolation approach makes it possible for large-scale and high-throughput MCAE calculations, which could benefit the design of spintronics devices.

Intrinsic ferromagnetism with high Curie temperature in two dimensional XCrY3 (X = Al, Ga, In; Y = S, Se, Te) monolayers

“…, where E [100] and E [001] are the total energies when magnetization is in plane and normal to the plane, respectively. 22,52,53 The negative MAE denotes the in-plane easy magnetization [100] axis and the positive one indicates their easily magnetized direction is the [001] axis. As listed in Table 2, all XCrY 3 monolayers have a PMA.…”

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

“…Density functional theory (DFT) simulations are conducted using the Vienna ab initio simulation package (VASP) software. 40 The core region electrons were approximated by the projector augmented-wave (PAW) method, where the kinetic energy cutoff of the plane wave base was set to 500 eV. 41 The exchange correlation was calculated using generalized gradient approximation (GGA) functions.…”

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

“…Density functional theory (DFT) simulations are conducted using the Vienna ab into simulation package (VASP) software. 38 The core region electrons were approximated by the projector augmented-wave (PAW) method, where the kinetic energy cutoff of the plane wave base was set to 500 eV. 39 The exchange correlation was calculated using generalized gradient approximation (GGA) functions.…”