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Posted on August 21, 2017
A new paper using QuantumATK has been published in Phys. Rev. B  as a product of collaboration between Synopsys QuantumATK group and a group of researchers at the Technical University of Denmark. The paper presents a new method, MD-Landauer, combining Green's function transport and molecular dynamics (MD) for reliable and efficient calculations of resistivity and mobility including the effect of electron-phonon couplings (EPCs), which plays a central role in the performance of most electronic devices.
The MD-Landauer approach is validated against experimental results and state-of-the-art calculations using the Boltzmann Transport Equation (BTE) method  for a variety of systems: Si and Au nanowires, Si and Au bulk, Carbon Nano Tubes (CNTs) and graphene (see Fig 1). The calculated mobilities and resistivities agree semi-quantitatively with those calculated using the BTE method and with experiments, and trends are correctly reproduced. This shows that the MD-Landauer method is an appealing alternative to BTE to treat EPCs in large and complex (for example, non-crystalline, with defects and substitutions) systems. Full-scale Density Functional Theory electron-phonon calculations are just starting to become available as a method, and the MD-Landauer approach makes them much more reasonable in terms of computation time.
Fig.1.Schematic illustration of the workflow of the MD-Landauer method: 1. A number (10-50) of MD trajectories are equilibrated at a target temperature using a random Maxwell-Boltzmann distribution of initial velocities to create an ensemble of snapshots of the structure at that temperature. 2. The electronic transmission is calculated for all the snapshots using the DFT+NEGF approach and the resulting transmission functions are averaged to obtain the finite temperature transmission. 3. The temperature-dependent resistivities can be obtained from finite temperature transmission. 4. Mobilities can be obtained from the calculated resistivities and the density of states.
 T. Markussen, M. Palsgaard, D. Stradi, T. Gunst, M. Brandbyge and K. Stokbro, "Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions", Phys. Rev. B 95, 245210 (2017). arXiv, pages 1701.02883v1, 2017. URL: arXiv:1701.02883.
 T. Gunst, T. Markussen, K. Stokbro and M. Brandbyge, "First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials", Phys. Rev. B 93, 035414 (2016).
arXiv, pages 1511.02045v1, 2017.
 T. Gunst, T. Markussen, M. L. N. Palsgaard, K. Stokbro and M. Brandbyge, “First principles electron transport with phonon coupling: Large scale at low cost”, Phys. Rev. B 96, 161404 (R) (2017) arXiv, pages 1706.09290, 2017. URL: arXiv:1706.09290.
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