Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 77, Issue 10, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.77.104706
Keywords
polar discontinuity; polar catastroph; LaAlO3/SrTiO3; interface; electronic structure; ab initio calculation
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Funding
- Next Generation Supercomputer Project
- Nanoscience Program
- Ministry of Education, Culture, Sports, Science and Technology, Japan
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We perform a systematic study of electronic structures and potential profiles based on the ab initio calculations for LaAlO3/SrTiO3 (001)-stacking thin films [(TiO2-SrO)(2)(AlO2-LaO)(n) and (SrO-TiO2)(2)(LaO-AlO2)(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-TiO2) is conducting while the p-type interface (SrO-AlO2) is insulating. Screening mechanisms are discussed for cases with and without atomic position relaxation.
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