Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO_3/SrTiO_3 Thin Films Based on Ab initio Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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概要

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• We perform a systematic study of electronic structures and potential profiles based on the ab initio calculations for LaAlO_3/SrTiO_3 (001)-stacking thin films [(TiO_2-SrO)_2(AlO_2-LaO)_n, and (SrO-TiO_2)_2(LaO-AlO_2)_n (n=1,2,3,4,5)] with and without atomic position relaxation. To eliminate artifacts from periodic boundary condition, the exact Coulomb cutoff technique [Rozzi et al.: Phys. Rev. B 73 (2006) 205119] is applied. Without atomic position relaxation, the system is a metal for all the 10 cases. In contrast, with atomic position relaxation, systems with n≤3 have finite band gaps though those with n=4,5 are metals. However, careful inspection reveals that, even for n=4 and 5, the n-type interface (LaO-TiO_2) is conducting while the p-type interface (SrO-AlO_2) is insulating. Screening mechanisms are discussed for cases with and without atomic position relaxation.

• 2008-10-15

著者

• Ishibashi Shoji

  Research Institute For Computational Sciences (rics) National Institute Of Advanced Industrial Scien

• Terakura Kiyoyuki

  Research Center For Integrated Science (rcis) Japan Advanced Institute Of Science And Technology (ja

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