Quantum transport calculations: An effective medium theory based on the projector augmented wave method with the plane-wave basis

TL;DR

This paper introduces an effective medium theory based on density functional theory and the PAW method in VASP, enabling detailed quantum transport calculations and analysis of electron current in nanodevices.

Contribution

The paper develops an EMT-PW framework that avoids overcompleteness issues and allows decomposition of transmission into eigenstate contributions, enhancing quantum transport analysis.

Findings

EMT-PW results closely match NEGF-DFT calculations.

The method enables decomposition of transmission into eigenstate contributions.

Effective gate modeling with EMT-PW aids in analyzing nanodevice currents.

Abstract

We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the current density relation J=nqv, the field operator method, and the nonquilibrium Green's function formalism. We compare transmission coefficients calculated using EMT-PW with results from NEGF-DFT, based on the NanoDCAL package utilizing a linear combination of atomic orbitals (LCAO) basis set, for both periodic and nonperiodic boundary conditions. The minor discrepancies observed are attributed to differences in basis sets, pseudopotentials, and the treatment of lead regions. Notably, the EMT-PW framework avoids the common issue of overcompleteness encountered in non-equilibrium transport theories and allows for the decomposition of the total transmission coefficient into contributions from individual eigenstates. Furthermore, when combined with an effective gate model, EMT-PW is shown to be a powerful tool for analyzing current characteristics in nanodevices under applied gate voltages. By leveraging one-electron wavefunctions in eigenstates, this method provides a robust foundation for exploring the quantum statistics of electrons and current quantum correlations within the second quantization framework.