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Volumn 73, Issue 23, 2006, Pages

First-principles theory of metal-alkaline earth oxide interfaces

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EID: 33745293707     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.235422     Document Type: Article
Times cited : (25)

References (16)
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    • Electronic structure calculations have been performed using the PWscf package
    • Electronic structure calculations have been performed using the PWscf package (S. Baroni, A. Dal Corso, S. De Gironcoli, and P. Giannozzi, http://www.pwscf.org).
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    • The exchange and correlation term is calculated within Local Density Approximation (LDA) [PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • The exchange and correlation term is calculated within Local Density Approximation (LDA) [J. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981)];
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    • Due to the well-known underestimation of the energy gap in DFT-LDA, throughout this paper we will use the experimental gap energies for the oxides when needed
    • Due to the well-known underestimation of the energy gap in DFT-LDA, throughout this paper we will use the experimental gap energies for the oxides when needed
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