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Title: Structural and electronic properties of LaO δ-doped SrTiO₃ caused by biaxial strain

δ-doping in SrTiO₃ plays a pivotal role for oxide electronics. By first-principles density functional calculations, we reveal that the electronic and structural properties of LaO δ-doped SrTiO₃ can be drastically altered by compressive biaxial inplane strains. We predict the existence of a critical inplane strain (ηc) above which many interesting phenomena occur, including (i) a profound symmetry breaking to the doping-induced electron states, (ii) a dramatic decline of the electron potential over a short distance of 2.5 Å near the doping layer, (iii) a new structure pattern of cation-anion displacements, and (iv) the emergence of unusual downward dispersions in the conduction bands with negative effective masses for electrons. The microscopic insight for these interesting phenomena is provided. Our study demonstrates that biaxial inplane strain can effectively modify the electronic properties in δ-doped SrTiO₃ for the purpose of oxide electronics.
Authors:
;  [1]
  1. Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701 (United States)
Publication Date:
OSTI Identifier:
22305709
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANIONS; CATIONS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; DISPERSIONS; DISTANCE; DOPED MATERIALS; LANTHANUM OXIDES; LAYERS; POTENTIALS; STRAINS; STRONTIUM TITANATES; SYMMETRY BREAKING