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

Subject Areas : Journal of Nanoanalysis

Monir Kamalian ¹ , Abdus Salam Sepahi ² , Zeinab Moradi ³

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

Received: 2022-03-19 Accepted : 2022-03-19 Published : 2021-12-01

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 magneticproperties of Mn(N, As) compounds was investigated using the DensityFunctional Theory (DFT) with the Quantum ESPRESSO software. The effect of theLi impurity on the Mn(N, As) conduction behavior and physical characteristicssuch electronic band structure and density of states (DOS) were consideredand discussed simultaneously. The obtained results demonstrated that afterLi doping, the equilibrium lattice constant (a0) was decreased and the bandgap energy was increased. The electronic band structure and density of states(DOS) of the MnN compound showed the metallic and anti-ferromagneticcharacteristics while the MnAs compound exhibited the half-metallic andferromagnetic 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 thatthese two anti-ferromagnetic compounds might also be promising candidatesfor future magneto-electronic and spintronic devices such as resonant tunnelingmagnetoresistance, ultrafast and ultrahigh-density spintronic devices.