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Title: Electronic and crystal structure changes induced by in-plane oxygen vacancies in multiferroic YMnO 3

Here, the widely spread oxygen vacancies (V O) in multiferroic materials can strongly affect their physical properties. However, their exact influence has rarely been identified in hexagonal manganites. Here, with the combined use of transmission electron microscopy (TEM) and first-principles calculations, we have systematically studied the electronic and crystal structure modifications induced by V O located at the same Mn atomic plane (in-plane V O). Our TEM experiments reveal that the easily formed in-plane V O not only influence the electronic structure of YMnO 3 but alter the in-plane Wyckoff positions of Mn ions, which may subsequently affect the intraplane and interplane exchange interaction of Mn ions. The ferroelectricity is also impaired due to the introduction of V O. Further calculations confirm these electronic and structural changes and modifications. Our results indicate that the electronic and crystal structure of YMnO 3 can be manipulated by the creation of V O.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [4] ;  [2] ;  [1]
  1. Tsinghua Univ., Beijing (People's Republic of China)
  2. Univ. of Science and Technology of China, Anhui (People's Republic of China)
  3. Tsinghua Univ., Beijing (People's Republic of China); Chinese Academy of Engineering Physics, Beijing (People's Republic of China)
  4. Univ. of Science and Technology of China, Anhui (People's Republic of China); Chinese Academy of Sciences, Anhui (People's Republic of China); Collaborative Innovation Center of Advanced Microstructures, Jiangsu (People's Republic of China)
Publication Date:
Report Number(s):
BNL-112044-2016-JA
Journal ID: ISSN 2469-9950; PRBMDO; R&D Project: MA015MACA; KC0201010
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1255719
Alternate Identifier(s):
OSTI ID: 1237401