Dynamical mean-field theory for spin-dependent electron transport in spin-valve devices

We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions presenting alternating Cu and Co layers, which exhibit spin-dependent charge transport and giant magnetoresistance (GMR) effect. The calculations show that the coherent transmission through the 3 d states is greatly suppressed by electron correlations. This is mainly due to the finite lifetime induced by the electron-electron interaction and is directly related to the imaginary part of the computed many-body DMFT self-energy. At the Fermi energy, where in accordance with the Fermi-liquid behaviour the imaginary part of the self-energy vanishes, the suppression of the transmission is entirely due to the shifts of the energy spectrum induced by electron correlations. Based our results, we finally suggest that the GMR measured in Cu/Co heterostructures for electrons with energies about 1 eV above the Fermi energy is a clear manifestation of dynamical correlation effects.

[1]  L. Chioncel,et al.  Spin‐Polarization and Resonant States in Electronic Conduction through a Correlated Magnetic Layer , 2021, physica status solidi (b).

[2]  V. Brosco,et al.  Quantum Interference Assisted Spin Filtering in Graphene Nanoflakes. , 2018, Nano letters.

[3]  E. Holmström,et al.  First Principles Theory of the hcp-fcc Phase Transition in Cobalt , 2017, Scientific Reports.

[4]  D. Jacob Towards a full ab initio theory of strong electronic correlations in nanoscale devices , 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

[5]  A. I. Lichtenstein,et al.  Double counting in LDA + DMFT—The example of NiO , 2010, 1004.4569.

[6]  K. Held,et al.  Electronic structure calculations using dynamical mean field theory , 2005, cond-mat/0511293.

[7]  Gabriel Kotliar,et al.  Strongly Correlated Materials: Insights From Dynamical Mean-Field Theory , 2004 .

[8]  M. Katsnelson,et al.  Electronic structure and magnetic properties of correlated metals , 2002, cond-mat/0204564.

[9]  D. Sánchez-Portal,et al.  The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0104182.

[10]  M. Katsnelson,et al.  LDA++ approach to the electronic structure of magnets: correlation effects in iron , 1998, cond-mat/9808094.

[11]  D. Pettifor,et al.  Modelling of spin-polarized electron tunnelling from 3d ferromagnets , 1997 .

[12]  Mark Jarrell,et al.  Bayesian Inference and the Analytic Continuation of Imaginary-Time Quantum Monte Carlo Data , 1995 .

[13]  M. Büttiker Symmetry of electrical conduction , 1988 .

[14]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[15]  L. Hedin,et al.  A local exchange-correlation potential for the spin polarized case. i , 1972 .

[16]  R. Landauer,et al.  Spatial variation of currents and fields due to localized scatterers in metallic conduction , 1988, IBM J. Res. Dev..