Speaker
Description
A small polaron can be modeled by a supercell with a hole or an electron in periodic boundary conditions. In order to correctly cover long-range contribution, very large supercells are often needed, which makes advanced first-principles simulations prohibitively expensive to run. In this work, we propose a corrected model to efficiently describe the lattice distortion due to the long-range contribution in a reasonably small supercell model [1]. In this approach the electronic structure close to the center is treated accurately, on the theoretical levels of semilocal PBE, hybrid HSE06, and second-order many-body perturbation theory, but taking into account the contribution of elastic distortion of the distant atoms by lower level methods.
References
[1]M. Scheffler, J.P. Vigneron, and G. B. Bachlelet, Phys. Rev. B 31, 6541 (1985).
[2]S. Kokott, S. V Levchenko, P. Rincke, and M. Scheffler, Submitted, arxiv:1710.03722 (2017).
