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Title: Characterization of tetragonal phases of SrRuO 3 under epitaxial strain by density functional theory

Abstract

Using density functional theory calculations we research the effect of strain on the magnetic and structural properties of tetragonal SrRuO 3. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk-like orthorhombic structure. We find that among the tetragonal structures the phase with I 4 / mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than -2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. Finally, the magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.

Authors:
 [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Martin Luther University, Halle (Germany). Institute for Physics
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1324127
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
European Physical Journal. B, Condensed Matter and Complex Systems
Additional Journal Information:
Journal Volume: 88; Journal Issue: 3; Journal ID: ISSN 1434-6028
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; SrRuO3; DFT; thin films; magnetic moment; structural phase transition

Citation Formats

Herklotz, Andreas, and Dörr, Kathrin. Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory. United States: N. p., 2015. Web. doi:10.1140/epjb/e2015-50843-9.
Herklotz, Andreas, & Dörr, Kathrin. Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory. United States. doi:10.1140/epjb/e2015-50843-9.
Herklotz, Andreas, and Dörr, Kathrin. Wed . "Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory". United States. doi:10.1140/epjb/e2015-50843-9. https://www.osti.gov/servlets/purl/1324127.
@article{osti_1324127,
title = {Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory},
author = {Herklotz, Andreas and Dörr, Kathrin},
abstractNote = {Using density functional theory calculations we research the effect of strain on the magnetic and structural properties of tetragonal SrRuO3. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk-like orthorhombic structure. We find that among the tetragonal structures the phase with I4 /mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than -2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. Finally, the magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.},
doi = {10.1140/epjb/e2015-50843-9},
journal = {European Physical Journal. B, Condensed Matter and Complex Systems},
number = 3,
volume = 88,
place = {United States},
year = {Wed Mar 11 00:00:00 EDT 2015},
month = {Wed Mar 11 00:00:00 EDT 2015}
}

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Works referenced in this record:

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Group-Theoretical Analysis of Octahedral Tilting in Perovskites
journal, December 1998

  • Howard, C. J.; Stokes, H. T.
  • Acta Crystallographica Section B Structural Science, Vol. 54, Issue 6, p. 782-789
  • DOI: 10.1107/S0108768198004200