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Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

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Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

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Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

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First principles study of electronic and structural properties of the Ge/GeO2 interface