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Communication Dans Un Congrès Année : 2020

Ab-initio quantum transport with a basis of unit-cell restricted Bloch functions and the NEGF formalism

Marco G. Pala
David Esseni
  • Fonction : Auteur

Résumé

This invited contribution illustrates the theory and application of a first-principle transport methodology employing a basis set obtained directly from the Bloch functions computed with a plane wave (PW) ab-initio solver. We start from a PW density functional theory (DFT) Hamiltonian, use a unitary transformation to real space in the transport direction, and then discuss a basis of Bloch functions enabling a huge reduction of the size of the Hamiltonian blocks and an effective suppression of possible unphysical states. Our methodology enables ab-initio transport simulations with a good computational efficiency, and we here present results for self-consistent simulations of a singlegate monolayer PtSe2 field effect transistor.
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Dates et versions

hal-03029922 , version 1 (16-12-2020)

Identifiants

Citer

Marco G. Pala, David Esseni. Ab-initio quantum transport with a basis of unit-cell restricted Bloch functions and the NEGF formalism. 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.3-6, ⟨10.23919/SISPAD49475.2020.9241641⟩. ⟨hal-03029922⟩
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