Energetic Stability, Electronic Structure, And Magnetism In Mn-doped Silicon Diluternmagnetic Semiconductors

摘要

First-principles study on the energetic stability, electronic structure, and magnetic coupling in Mn-doped silicon with various configurations has been performed systematically. The results show that the poly-Mn atoms prefer to aggregate in the Mn-doped silicon dilute magnetic semiconductor. It is found that the tetrahe-dral interstitial Mn (Mn_T) atoms assemble together via an intervening substitutional Mn (Mn_(Si)) ion, subsequently forming the generally favored Mn_T-Mn_(Si)-Mn_T-type complexes. The dominant d-d exchange interactions between the Mn_(Si) and Mnr make all Mn ions in the Mn_T-Mn_(Si)-Mn_T structures interact ferromagnetically with each other.