Investigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide

Materials exhibiting both ferroelectric and ferromagnetic or antiferromagnetic (FM or AFM) ordering are exceptional and are desired for promising applications in future electronic devices. A ferroelectric material Mn2MnWO6 corundum double oxide with AFM magnetic spin order is investigated using density functional theory (DFT). The structure relaxations and optimization confirmed that the non-centrosymmetric (space group R3) is the most stable ground state structure of the compound. The compound is found semiconductor with band gap value 1.8 eV in spin up and 2.47 eV in spin down channel. The electric polarization arises due to d0 electronic configuration of W atom, and the magnetization occurs due to unpaired dn orbital configuration of Mn atom. The large value of polarization 61.98 mu C/cm2 and magnetic moments 5.96 mu B/f.u (f.u = formula unit) of Mn2MnWO6 make it suitable candidate for magneto-electric and ferroelectric applications. The elastic and mechanical cal-culations show that Mn2MnWO6 is mechanically stable in rhombohedral phase. The calculated piezoelectric coefficient d33 = 528 pC/N is comparable to those of lead based piezoelectric materials.