Effect of Li doping on the structural, electronic, and magnetic properties of Mn(N, As)

Document Type : Original Research Paper

Authors

1 Department of Physics, Yadegar-e-Imam Khomeini (RAH) shahre rey Branch, Islamic Azad University, 1815163111, Tehran, Iran

2 Department of physics, Ferdowsi University of Mashhad, Mashhad, Iran

3 Faculty of physics, K. U. Toosi University of Technology, Tehran, Iran

10.22034/jna.2021.690108

Abstract

In this study the effect of Li doping on the structural, electronic, and magnetic
properties of Mn(N, As) compounds was investigated using the Density
Functional Theory (DFT) with the Quantum ESPRESSO software. The effect of the
Li impurity on the Mn(N, As) conduction behavior and physical characteristics
such electronic band structure and density of states (DOS) were considered
and discussed simultaneously. The obtained results demonstrated that after
Li doping, the equilibrium lattice constant (a0) was decreased and the band
gap energy was increased. The electronic band structure and density of states
(DOS) of the MnN compound showed the metallic and anti-ferromagnetic
characteristics while the MnAs compound exhibited the half-metallic and
ferromagnetic properties, however, by adding the Li impurity to these compounds,
semiconducting and anti-ferromagnetic characteristics were observed. Moreover,
the high spin configuration of the Mn atoms at the DOS profiles revealed that
these two anti-ferromagnetic compounds might also be promising candidates
for future magneto-electronic and spintronic devices such as resonant tunneling
magnetoresistance, ultrafast and ultrahigh-density spintronic devices.

Keywords