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Volumn 79, Issue 14, 2009, Pages

Universality of the surface magnetoelectric effect in half-metals

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EID: 65549083291     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.140403     Document Type: Article
Times cited : (56)

References (42)
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    • The exchange-correlation potential is treated in the generalized gradient approximation (GGA). We use the energy cutoff of 500 eV for the plane-wave expansion of the PAWs and a 10×10×1 Monkhorst-Pack grid for k -point sampling. Structural relaxations are performed allowing atomic movements along the z direction perpendicular to the film surface until the Hellman-Feynman forces become less than 1 meV/. A 12 vacuum layer is used to separate CrO2 films in the supercell geometry.
    • The exchange-correlation potential is treated in the generalized gradient approximation (GGA). We use the energy cutoff of 500 eV for the plane-wave expansion of the PAWs and a 10×10×1 Monkhorst-Pack grid for k -point sampling. Structural relaxations are performed allowing atomic movements along the z direction perpendicular to the film surface until the Hellman-Feynman forces become less than 1 meV/. A 12 vacuum layer is used to separate CrO2 films in the supercell geometry.
  • 41
    • 65549168505 scopus 로고    scopus 로고
    • The error in computation of αS occurs mainly due to a finite mesh in the integration of the charge density resulting in the accuracy of about 1%.
    • The error in computation of αS occurs mainly due to a finite mesh in the integration of the charge density resulting in the accuracy of about 1%.


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