Electronic structures of high-k transition metal silicates: first-principles calculations
The energy band gaps and total density of states of different transitional metal (Sc, Zr) silicates have been studied using density functional theory and local density approximation. The problem of a decreasing band gap in Zr silicate predicts the band offset reduction from the introduction of 4d state below the conduction band edge. While, in case of Sc silicate, there is no such decrease in the band gap and it becomes more suitable for the device performances.
high-k band gap tm silicates ab-initio calculation density of states (dos)