Effect of correlations on electronic structure and transport across (001) Fe/MgO/Fe junctions

Faleev, Sergey V.; Mryasov, O. N.; Schilfgaarde, Mark van

doi:10.1103/physrevb.85.174433

Cited by 12 publications

(20 citation statements)

References 26 publications

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“…This peak is called interface resonance state (IRS). The energy location of IRS in our result also agrees well with that obtained with the GW calculation [22], which often provide us more accurate energy levels than those with using GGA or LSDA. Our result implies that the GGA result may be as accurate as the GW in this interface.…”

Section: Resultssupporting

confidence: 89%

First-Principles Study on Structural and Electronic Properties in Fe/MgO Double Interface

Yoshikawa

Obata²,

Oda³

2015

Proceedings of Computational Science Workshop 2014 (CSW2014)

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Section: Resultssupporting

confidence: 89%

First-Principles Study on Structural and Electronic Properties in Fe/MgO Double Interface

Yoshikawa

Obata²,

Oda³

2015

Proceedings of Computational Science Workshop 2014 (CSW2014)

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“…In addition, recent beyond-DFT QSGW calculations show that the IRS-induced peak in the minority DOS is shifted from E = E F (as predicted by DFT) to E = E F + 0.12 eV [10], which is in agreement with experimental measurements [18]. For energies between, approximately, E F − 0.2 eV and E F + 0.2 eV the asymptotic behavior is reached at larger N due to two factors: (i) contribution of the IRS to the T ud (E), and (ii) generally small h(k/|k|, E) multiplier in the ∝ k 2 term of the minority STF at small |k|, t dkE = k 2 h(k/|k|, E), in this energy window.…”

Section: F Ab-initio Calcuclations For Fe/mgo/fe Mtjmentioning

confidence: 80%

“…(26) and corresponds to the interface resonance states that exist in a narrow energy window near E F [1,5,[7][8][9][10]. The IRS are very sensitive to small changes of the energy and, as can be seen on Fig 4, the peak in T ud (k) associated with IRS disappears already at E − E F = 0.05 eV.…”

Section: F Ab-initio Calcuclations For Fe/mgo/fe Mtjmentioning

confidence: 97%

“…Therefore, we can conclude that it is the combination of the symmetry filtering effect and small multiplier for the ∝ k 2 term in the minority STF, h(k/|k|, E) at the Fe/MgO interface that is responsible for huge values of the T M R > 10, 000% predicted for Fe/MgO/Fe MTJ at E = E F for N 8. Although large TMR has been predicted for Fe/MgO/Fe MTJ in many previous works [1,2,[5][6][7][8][9][10][11], it has been assigned to the symmetry spin filtering effect alone and the contribution of the energy-dependant interface scattering effects to the enhanced TMR values has not been discussed. The reason why the h(k/|k|, E) function is small near E F is yet to be determined.…”

Section: F Ab-initio Calcuclations For Fe/mgo/fe Mtjmentioning

confidence: 98%

“…The fast increase of the TMR predicted numerically [1,5] for Fe/MgO/Fe MTJ is generally explained by the contribution to the transmission function in the APC from the interface resonance states (IRS) that exist in the minority Fe channel in a very narrow energy window near the Fermi energy [1,5,[7][8][9][10]. The IRS contribution to the APC transmission is significant at small N but decays fast when N increases that leads to superlinear TMR behavior at small N < 10.…”

Section: Introductionmentioning

confidence: 99%

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Strength of the symmetry spin-filtering effect in magnetic tunnel junctions

2016

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We developed a general theory that allows to predict the power factor n in the asymptotics of the tunneling magnetoresistance (TMR), T M R ∝ N n , in the limit of large number of the tunnel barrier layers, N , for a magnetic tunnel junction (MTJ) system that has the so-called symmetry spin filtering properties. Within this theory the only information required to determine n is the knowledge of the symmetries of the wave functions of the bulk electrode and barrier materials at the Γ-point in the in-plane surface Brillouin zone. In particular, we show that for a MTJ that has the in-plane square symmetry only three values for the power factor are allowed: n = 0, 1, and 2 for the asymptotics of the TMR enhanced due to the symmetry spin filtering mechanism. To verify our theory we performed the Density Functional Theory (DFT) calculations of transmission functions and TMR for Fe/MgO/Fe MTJ which confirm predicted values of the power factor n = 0, 1, or 2 in specific ranges of energies (in particular, n = 1 at the Fermi energy).

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Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique

Pashov

Acharya

Lambrecht

et al. 2020

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This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations. The LMTO method is presented in both Green's function and wave function formulations for bulk and layered systems. The suite's full-potential LMTO code uses a sophisticated basis and augmentation method that allows an efficient and precise solution to the band problem at different levels of theory, most importantly density functional theory, LDA+U , quasi-particle self-consistent GW and combinations of these with dynamical mean field theory. This paper details the technical and theoretical bases of these methods, their implementation in Questaal, and provides an overview of the code's design and capabilities. framework of an extension to the linear muffin-tin orbital (LMTO) technique including a highly precise and efficient full-potential implementation. An advanced fully-relativistic, non-collinear implementation based on the atomic sphere approximation is used for calculating transport and magnetic properties.

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Effect of correlations on electronic structure and transport across (001) Fe/MgO/Fe junctions

Cited by 12 publications

References 26 publications

First-Principles Study on Structural and Electronic Properties in Fe/MgO Double Interface

First-Principles Study on Structural and Electronic Properties in Fe/MgO Double Interface

Strength of the symmetry spin-filtering effect in magnetic tunnel junctions

Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique

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