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Volumn 86, Issue 22, 2012, Pages

Organic magnetic tunnel junctions: The role of metal-molecule interface

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[No Author keywords available]

Indexed keywords


EID: 84871754834     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.224419     Document Type: Article
Times cited : (29)

References (28)
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    • In structural relaxation, spin polarization was included and the local density approximation (LDA) as parametrized by Perdew and Zunger was used for the exchange-correlation potential. We made use of standard norm-conserving Troullier-Martins pseudopotentials in the Kleinman-Bylander factorized form with energy shift of 0.02 Ry and a linear combination of numeric atomic orbitals was used to represent a double-zeta basis set with polarized functions (DZP). A mesh cutoff of 200 Ry was used for grid integration to obtain the Hamiltonian matrix elements, and special Monkhorst-Pack 11×11×1 k points were used for K mesh.
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