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Title: Contradictory nature of Co doping in ferroelectric BaTi O 3

The growth of Co-substituted BaTiO 3 (BTO) films on Ge(001) substrates by molecular beam epitaxy is demonstrated in this paper. Energy-dispersive x-ray spectroscopy and transmission electron microscopy images confirm the uniform Co distribution. However, no evidence of magnetic ordering is observed in samples grown for Co concentrations between 2% and 40%. Piezoresponse force microscopy measurements show that a 5% Co-substituted BTO sample exhibits ferroelectric behavior. First-principles calculations indicate that while Co atoms couple ferromagnetically in the absence of oxygen vacancies, the occurrence of oxygen vacancies leads to locally antiferromagnetically coupled complexes with relatively strong spin coupling. Finally, the presence of a significant amount of oxygen vacancies is suggested by x-ray photoelectron spectroscopy measurements.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [3] ;  [3] ;  [3] ;  [1] ;  [4] ;  [5] ;  [6] ;  [1] ;  [4] ;  [3] ;  [5] ;  [1]
  1. Univ. of Texas, Austin, TX (United States). Dept. of Physics
  2. Soochow Univ., Suzhou (China). Dept. of Physics. Jiangsu Key Lab. of Thin Films
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences
  4. Univ. of Texas, Austin, TX (United States). Materials Science and Engineering Program/Mechanical Engineering
  5. Arizona State Univ., Tempe, AZ (United States). Dept. of Physics
  6. IBM Almaden Research Center, San Jose, CA (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; FA9550-12-10494; 11104194
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 20; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Texas, Austin, TX (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); US Air Force Office of Scientific Research (AFOSR); National Natural Science Foundation of China (NNSFC)
Contributing Orgs:
IBM Almaden Research Center, San Jose, CA (United States); Soochow Univ., Suzhou (China); Arizona State Univ., Tempe, AZ (United States)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ferroelectrics; piezoresponse force microscopy; DFT
OSTI Identifier:
1343533
Alternate Identifier(s):
OSTI ID: 1331837

Ponath, Patrick, O’Hara, Andrew, Cao, Hai-Xia, Posadas, Agham B., Vasudevan, Rama, Okatan, M. Baris, Jesse, S., Berg, Morgann, Li, Zongyao, Zhang, Desai, Kellock, Andrew J., de Lozanne, Alex, Zhou, Jianshi, Kalinin, Sergei, Smith, David J., and Demkov, Alexander A.. Contradictory nature of Co doping in ferroelectric BaTiO3. United States: N. p., Web. doi:10.1103/PhysRevB.94.205121.
Ponath, Patrick, O’Hara, Andrew, Cao, Hai-Xia, Posadas, Agham B., Vasudevan, Rama, Okatan, M. Baris, Jesse, S., Berg, Morgann, Li, Zongyao, Zhang, Desai, Kellock, Andrew J., de Lozanne, Alex, Zhou, Jianshi, Kalinin, Sergei, Smith, David J., & Demkov, Alexander A.. Contradictory nature of Co doping in ferroelectric BaTiO3. United States. doi:10.1103/PhysRevB.94.205121.
Ponath, Patrick, O’Hara, Andrew, Cao, Hai-Xia, Posadas, Agham B., Vasudevan, Rama, Okatan, M. Baris, Jesse, S., Berg, Morgann, Li, Zongyao, Zhang, Desai, Kellock, Andrew J., de Lozanne, Alex, Zhou, Jianshi, Kalinin, Sergei, Smith, David J., and Demkov, Alexander A.. 2016. "Contradictory nature of Co doping in ferroelectric BaTiO3". United States. doi:10.1103/PhysRevB.94.205121. https://www.osti.gov/servlets/purl/1343533.
@article{osti_1343533,
title = {Contradictory nature of Co doping in ferroelectric BaTiO3},
author = {Ponath, Patrick and O’Hara, Andrew and Cao, Hai-Xia and Posadas, Agham B. and Vasudevan, Rama and Okatan, M. Baris and Jesse, S. and Berg, Morgann and Li, Zongyao and Zhang, Desai and Kellock, Andrew J. and de Lozanne, Alex and Zhou, Jianshi and Kalinin, Sergei and Smith, David J. and Demkov, Alexander A.},
abstractNote = {The growth of Co-substituted BaTiO3 (BTO) films on Ge(001) substrates by molecular beam epitaxy is demonstrated in this paper. Energy-dispersive x-ray spectroscopy and transmission electron microscopy images confirm the uniform Co distribution. However, no evidence of magnetic ordering is observed in samples grown for Co concentrations between 2% and 40%. Piezoresponse force microscopy measurements show that a 5% Co-substituted BTO sample exhibits ferroelectric behavior. First-principles calculations indicate that while Co atoms couple ferromagnetically in the absence of oxygen vacancies, the occurrence of oxygen vacancies leads to locally antiferromagnetically coupled complexes with relatively strong spin coupling. Finally, the presence of a significant amount of oxygen vacancies is suggested by x-ray photoelectron spectroscopy measurements.},
doi = {10.1103/PhysRevB.94.205121},
journal = {Physical Review B},
number = 20,
volume = 94,
place = {United States},
year = {2016},
month = {11}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures
journal, March 2003

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

Multiferroics progress and prospects in thin films
journal, January 2007
  • Ramesh, R.; Spaldin, Nicola A.
  • Nature Materials, Vol. 6, Issue 1, p. 21-29
  • DOI: 10.1038/nmat1805