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A possibility to combine the meta-GGA exchange functional suggested by Tran and Blaha with the LDA pseudopotentials was investigated and a simple extension allowing for the direct reduction of the band gap error was suggested. A set of 19 semiconducting materials was used for testing. The mean absolute value of the relative band gap error was found to be 2.5 times larger than in the case when meta-GGA...
As the characteristic size of the devices is now reaching the sub-15 nm range, it has become essential to assess the effects of quantum corrections on the electrical performances. The Non-Equilibrium Green's Functions (NEGF) method is one of the most versatile frameworks for that purpose. It can deal with quantum confinement, elastic and inelastic scattering in a seamless way. Although numerically...
The ab initio work quantitatively explains the physical mechanism of threshold voltage shifts in n-type and p-type metal-oxide-semiconductor field-effect transistors with HfO2/Al2O3 gate stack. In the study, the θ phase alumina has been chosen for better lattice matching of the (100) HfO2 and (100) Si substrate. Using dipole correction method, the dominant dipole moment responsible for the threshold...
We performed first principles calculations of Resistive Random Access Memory (ReRAM) cell, which consists of HfO2 resistive layer and TiN electrodes, by using nonequilibrium Green's function theory combined with density functional theory (NEGF-DFT). To analyze the transport mechanism of low/high resistive (ON/OFF) states, we examined several models of the HfOx wire (filament) structures and the oxidized...
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