Transmission through correlatedCunCoCunheterostructures

2015/04/24 by L. Chioncel, C. Morari, Cristian Morari +14
Engineering · Physics and Astronomy · #Atomic physics #Basis set #Condensed matter physics #Density functional theory #Electron #Heterojunction #Materials science #Molecular Junctions and Nanostructures #Physics #Physics of Superconductivity and Magnetism #Pseudopotential #Quantum and electron transport phenomena #Quantum mechanics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.92.054431

published as Phys. Rev. B 92, 054431 (2015) · 29 pages, 7 figures, submited to PRB

arxiv created 2015/04/24 · openalex publication_date 2015/08/24 · arxiv updated 2015/09/02 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We propose a method to compute the transmission through correlated heterostructures by combining density functional and many-body dynamical mean field theories. The heart of this combination consists in porting the many-body self-energy from an all electron basis into a pseudopotential localized atomic basis set. Using this combination we study the effects of local electronic interactions and finite temperatures on the transmission across the Cu₄CoCu₄ metallic heterostructure. It is shown that as the electronic correlations are taken into account via a local but dynamic self-energy, the total transmission at the Fermi level gets reduced (predominantly in the minority-spin channel), whereby the spin polarization of the transmission increases. The latter is due to a more significant d-electron contribution, as compared to the noncorrelated case in which the transport is dominated by s and p electrons.

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