Hydrogen effect on electronic and magnetic properties of Cd1−xMnxTe: Ab initio study

• Hydrogen effect on electronic and magnetic properties of Cd1−xMnxTe is investigated by pseudopotential method.
• Preferential site of hydrogen in Cd1−xMnxTe is identified by total energy calculations.
• Electronic density of states is presented.
• Magnetic properties Cd1−xMnxTe and H doped Cd1−xMnxTe were calculated and discussed.

Hydrogen effect on electronic and magnetic properties of diluted magnetic semiconductor (DMS) Cd1−xMnxTe for x composition of 0.125 has been investigated using the projected augmented wave (PAW) based on density functional theory (DFT) formalism within the generalized gradient approximation (GGA). The results show that the Mn dopant is spin-polarized with magnetic moment of 4.189 µB per Mn atom at x≈0.125. The calculated formation energies indicate that the hydrogen is not stable in CdTe and the lowest energy position for H is at the Cd–Mn bond center in Cd0.875Mn0.125Te. We find also that the existence of interstitial hydrogen decreases the magnetic moment of Cd0.875Mn0.125Te diluted magnetic semiconductor. From the calculated density of state, we observed that the presence of hydrogen does not cause a change in electronic properties of Cd0.875Mn0.125Te.