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Author Reshak, A. H. ♦ Abu-Jafar, M. S. ♦ Al-Douri, Y.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ ALUMINATES ♦ APPROXIMATIONS ♦ ATOMS ♦ BUILDUP ♦ CHARGE DENSITY ♦ DENSITY FUNCTIONAL METHOD ♦ DENSITY OF STATES ♦ DISTRIBUTION ♦ ELECTRONIC SPECIFIC HEAT ♦ ELECTRONS ♦ FERMI LEVEL ♦ INTERFACES ♦ LANTHANUM OXIDES ♦ N-TYPE CONDUCTORS ♦ PEROVSKITE ♦ STRONTIUM TITANATES ♦ SYMMETRY ♦ VALENCE ♦ WAVE PROPAGATION
Abstract The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO{sub 3} (STO), and the polar LaAlO{sub 3} (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (E{sub F}), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces with density of states at E{sub F}, N(E{sub F}) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K{sup 2}). The electronic band stature and the partial density of states in the vicinity of E{sub F} are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.
ISSN 00218979
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-06-28
Publisher Place United States
Journal Journal of Applied Physics
Volume Number 119
Issue Number 24


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