Effect of Mn in ZnO using DFT Calculations: Magnetic and electronic changes

GALLEGOS M. VICTORIA; JORGE E. SAMBETH; DAMONTE LAURA; LUNA C. ; JASEN P.

roma

Congreso; 25 TH INTERNATIONAL SYMPOSIUM ON METASTABLE, AMORPHOUS AND NANOSTRUCTURED MATERIALS; 2018

asociación italiana de magnetismo

The results shown that the ZnO bulk has non-magnetic behavior; but the substitution of one Zn for one Mn atom leads to an increase of magnetic moment from 0.00 µB to 4.39 µB per atom. This value is close to the value of 5.0 µB predicted for purely ionic Mn2+ with five unpaired 3d electrons, corresponding to a ferromagnetic state. Regarding to the semiconductor behaviour, the obtained results exhibit that the semiconductor nature still remains with Mn incorporation, leading to a band gap (Eg) reduction of 70 % respect to ZnO bulk, from 1.76 eV to 0.64 eV. The reduction in Eg arises from the new states that are induced in the forbidden zone due to the Mn d-electrons. These facts do the system Mn-doped ZnO a promising candidate for designing the first ferromagnetic piezoelectric material.