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. Manuscript profile

The structural, electronic and transport properties of the (5, 0) zig-zag GaAs nanotube and (5, 0) zig-zag GaSb nanotube have been studied using Density Functional Theory (DFT) combined with Non-Equilibrium Green’s Function (NEGF) formalism with TranSIESTA software. The electronic band structure (EBS), density of states (DOS), band gap (BG), current-voltage (I-V) characteristics and quantum conductance curves (dI/dV) of these two structures were studied under low-bias conditions. The obtained results demonstrate that these two structures exhibit semiconducting behaviour but the (5, 0) zig-zag GaSb nanotube has a smaller band gap and the highest value of the electron density of states, hence it is an important candidate in the field of infrared-radiation detectors, resonant tunnelling devices and laser diodes. Instead the (5, 0) zig-zag GaAs nanotube showed the amazing property of Negative Differential Resistance (NDR) that it has played a vital role in high frequency oscillators, reflection amplifiers, memories and switching devices Manuscript profile

Abstract. The structural, electronic and transport properties of the (5, 0) zig-zagGaAs nanotube and (5, 0) zig-zag GaSb nanotube have been studied by usingDensity Functional Theory (DFT) combined with Non-Equilibrium Green’s Function(NEGF) formalism with TranSIESTA software. The electronic band structure (EBS),density of states (DOS), band gap (BG), current-voltage (I-V) characteristics andquantum conductance curves (dI/dV) of these two structures were studied underlow-bias conditions. The obtained results demonstrate that these two structuresexhibit semiconducting behavior, but the (5, 0) zig-zag GaSb nanotube has asmaller band gap and the highest value of the electron density of states, henceit is an important candidate in the field of infrared-radiation detectors, resonanttunnelling devices and laser diodes. Instead the (5, 0) zig-zag GaAs nanotubeshowed the amazing property of Negative Differential Resistance (NDR) that it hasplayed a vital role in high frequency oscillators, reflection amplifiers, memoriesand switching devices. Manuscript profile

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. Manuscript profile