Abstract:

According to the stability of CrTe and MnTe structures, we selected the NiAs, RS and ZB structures of CrTe as the basic framework, and used Mn atoms to replace Cr atoms to form the diluted magnetic semiconductor Cr_xMn_1-xTe. We used VASP code based on the density functional theory to calculate the formation energy to find the most stable structure, and to calculate the density of state and magnetic moment of Cr_xMn  _1-xTe, and compared the effects of different x values on the performance. We found that the stability sequence of the three kinds of structures from high to low is NiAs structure, RS structure and ZB structure. The structure of NiAs doped with Mn atoms caused the phase to transfer to ZB structure. ZB structure doped with Mn atoms did not cause the phase change. Finally, we researched the magnetic properties of the three structures, the magnetic moment increases with the increase of Mn atoms.

Key words: diluted magnetic semiconductor, the first principle, doping, magnesium