skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory

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 interactionsmore » 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.« less

Authors:
 [1];  [2];  [3];  [4];  [5]
  1. New Technologies—Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
  2. (Malaysia)
  3. Department of Physics, An-Najah N. University, P. O. Box 7, Nablus, Palestine (Country Unknown)
  4. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia)
  5. (Algeria)
Publication Date:
OSTI Identifier:
22596677
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 24; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 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

Citation Formats

Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu, Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu, Al-Douri, Y., and Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes. Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory. United States: N. p., 2016. Web. doi:10.1063/1.4954293.
Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu, Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu, Al-Douri, Y., & Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes. Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory. United States. doi:10.1063/1.4954293.
Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu, Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu, Al-Douri, Y., and Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes. Tue . "Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory". United States. doi:10.1063/1.4954293.
@article{osti_22596677,
title = {Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory},
author = {Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu and Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis and Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu and Al-Douri, Y. and Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes},
abstractNote = {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.},
doi = {10.1063/1.4954293},
journal = {Journal of Applied Physics},
number = 24,
volume = 119,
place = {United States},
year = {Tue Jun 28 00:00:00 EDT 2016},
month = {Tue Jun 28 00:00:00 EDT 2016}
}