Thermodynamic stability, half-metallic and optical nature of graphene-like Mn₂ ZrZ (Z = Ge, Si): Ab initio study

Abstract

Half-metallic, optical and thermodynamic phase diagrams of two-dimensional Mn2ZrZ (Z = Ge, Si) have been calculated by density functional theory (DFT) framework with full-potential linear augmented plane-wave (FP-LAPW) method. The spin-polarized electronic computations show that these layers have metallic behavior with a spin polarization less than 100%. It is observed that with increasing thickness of the layers, both the thermodynamic and energy stabilities increased, and the graphene-like layers of Mn2ZrGe with a thickness of 7.6955 Å and Mn2ZrSi with a thickness of 7.551 Å are completely stable thermodynamically. The optical responses of Mn2ZrZ (Z = Ge, Si) have anisotropy at infrared region versus the optical direction and have high metallic nature in this optical range. The plasmonic frequencies have occurred after the visible edge and the refraction index becomes lower than one after the ultra-violet edge.

Elucidating the Effect of Pressure on Structural, Electronic, Magnetic, Mechanical and Thermal Properties of Mn2ZrZ (Z=Ge and Si): DFT Overview

“…In their study, they found small indirect band gap in majority spin channel of 0.505 eV and 0.278 eV for Mn 2 ZrSi and Mn 2 ZrGe, respectively. Similar effects were reported by Anjami et al, 15 while they investigated the graphene-like layers of Mn 2 ZrGe and Mn 2 ZrSi with a thickness of 7.6955 Å and 7.551 Å, respectively, which are found to be thermodynamically stable, highly anisotropic and ferromagnetic in nature. They also investigated that the optical responses of Mn 2 ZrGe and Mn 2 ZrSi are effective near infrared region.…”