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Acceleration of Atomistic NEGF: Algorithms, Parallelization, and Machine Learning
Mathieu Luisier, Nicolas Vetsch, Alexander Maeder +8
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo…
Termination-Dependent Resistive Switching in SrTiO Valence Change Memory Cells
Marko Mladenović, Manasa Kaniselvan, Christoph Weilenmann +2
Valence change memory (VCM) cells based on SrTiO (STO), a perovskite oxide, are a promising type of emerging memory device. While the operational principle of most VCM cells re…
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga +3
We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory, the modern theory of polarization exploiting the e…