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

Monir Kamalian ¹ ( Department of Physics, Yadegar-e-Imam Khomeini (RAH) shahre rey Branch, Islamic Azad University, 1815163111, Tehran, Iran )
Abdus Salam Sepahi ² ( Department of physics, Ferdowsi University of Mashhad, Mashhad, Iran. )
Zeinab Moradi ³ ( Faculty of physics, K. U. Toosi University of Technology, Tehran, Iran. )

Submited date : 2020-10-20 Accepted date : 2024-06-12

Keywords: Density functional theory (DFT), LiMn(N, As), Spintronic, Quantum ESPRESSO,

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) was 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 thee 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.