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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...
An atomistic quantum transport simulator based on density functional theory is presented in this paper. It employs CP2K for the construction of the Hamiltonian and overlap matrices. The electron density and current in the conduction band is computed by solving a wave function equation using a sparse linear solver. To determine the open boundary conditions, a highly efficient extension of the parallel...
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...
Phonon-phonon scattering is included in an atomistic and full-band quantum transport approach where electron and phonon transport are fully coupled based on the Non-equilibrium Green's function formalism. The investigation of self-heating effects in ultra-scaled Si nanowire transistors shows that the artificial accumulation of high energy phonons caused by electron relaxations close to the drain region...
In this paper we present a 3D coupled mode space NEGF study of the quantum features of a nanoscale Gate-AU-Around (GAA) silicon transistor. The bottom oxide of the structure is parameterized in order to progressively transform the nanowire in a tri-gate FinFET and the electron transport studied for several Fin widths, back-biases voltages and electron effective masses. Moreover, we address in detail...
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