Polaron hopping through piecewise-linear functionals

Abstract

Polarons have a large impact on transport properties of materials and on related applications in photovoltaics. This work demonstrates that enforcing the piecewise linearity condition leads to robust polaron properties upon variation of the functional. Considered properties include electron densities, lattice bonds, formation energies, hyperfine and superhyperfine parameters, hopping barriers, and transfer rates. This lends justification to the use of efficient semilocal functionals, thus paving the way to accurate and systematic studies of polaronic transport properties from first principles.