Electronic, magnetic, optical and thermoelectric properties of co-doped Sn Mn A O (A = Mo, Tc): a first principles insight.

The electronic, magnetic, optical and thermoelectric (TE) properties of Sn Mn A O (A = Mo/Tc) have been examined using density functional theory (DFT) based on the FP-LAPW approach. The results suggested that all the doped compounds show a half-metallic ferromagnet property with a 100% spin polarization at the Fermi level within GGA and mBJ. Moreover, doping SnO with double impurities reduces the bandgap.

Electronic, mechanical and piezoelectric properties of glass-like complex NaSi Ge O ( = 0.0, 0.25, 0.50, 0.75, 1.0).

Motivated by our previous work on pristine NaSiO, we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of complex glass-like NaSi Ge O ( = 0.0, 0.25, 0.

Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (NaSiO) under compressive pressure.

The structural, mechanical, electronic, optical and piezoelectric properties of NaSiO are studied under varying compressive unidirectional pressure (0-50 GPa with a difference of 10 GPa) using density functional theory (DFT). The calculated structural properties agree well with previously reported results. At 12 GPa, our calculation shows a structural phase transition from orthorhombic 2 to triclinic 1.