2007/12/20 by Youqi Ke, Ke, Youqi, Ke Xia +3
Engineering · Physics and Astronomy · #Advancements in Semiconductor Devices and Circuit Design #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0712.3321
5 pages with 4 figures
arxiv created 2007/12/20 · openalex publication_date 2007/12/20 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the configurational average of random disorder at the density matrix level so that disorder effects to nonlinear and nonequilibrium quantum transport can be calculated from atomic first principles in a self-consistent and efficient manner. We implemented the NVC into a Keldysh non-equilibrium Green's function (NEGF) based density functional theory (DFT) and applied the NEGF-DFT-NVC formalism to magnetic tunnel junctions with interface roughness disorder. Our results show that disorder has dramatic effects to nonlinear spin injection and tunnel magneto-resistance ratio.