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Title: Direct Magnetization-Polarization Coupling in BaCuF 4

Abstract

In this work, first-principles calculations based on density functional theory are used to describe the ideal magnetization reversal through polarization switching in BaCuF 4 which, according to our results, could be accomplished close to room temperature. Furthermore, we show that this ideal coupling is driven by a single soft mode that combines both polarization, and octahedral rotation. The later being directly coupled to the weak ferromagnetism of BaCuF 4 . This, added to its strong Jahn-Teller distortion and its orbital ordering, makes this material a very appealing prototype for crystals in the A B X 4 family for multifunctional applications. The described mechanism behaves ideally as it couples the ferroelectric and the magnetic properties naturally and it has not been reported previously.

Authors:
 [1];  [2];  [3];  [2]
  1. Industrial Univ. of Santander (Colombia); Univ. of Liège (Belgium)
  2. West Virginia Univ., Morgantown, WV (United States); Benemerita Universidad Autónoma de Puebla (BUAP) (Mexico)
  3. Univ. of Liège (Belgium)
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1594006
Alternate Identifier(s):
OSTI ID: 1469431
Grant/Contract Number:  
[SC0016176; ACI-1053575; 1117545]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
[ Journal Volume: 121; Journal Issue: 11]; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Garcia-Castro, A. C., Ibarra-Hernandez, W., Bousquet, Eric, and Romero, Aldo H. Direct Magnetization-Polarization Coupling in BaCuF4. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.121.117601.
Garcia-Castro, A. C., Ibarra-Hernandez, W., Bousquet, Eric, & Romero, Aldo H. Direct Magnetization-Polarization Coupling in BaCuF4. United States. doi:10.1103/PhysRevLett.121.117601.
Garcia-Castro, A. C., Ibarra-Hernandez, W., Bousquet, Eric, and Romero, Aldo H. Tue . "Direct Magnetization-Polarization Coupling in BaCuF4". United States. doi:10.1103/PhysRevLett.121.117601. https://www.osti.gov/servlets/purl/1594006.
@article{osti_1594006,
title = {Direct Magnetization-Polarization Coupling in BaCuF4},
author = {Garcia-Castro, A. C. and Ibarra-Hernandez, W. and Bousquet, Eric and Romero, Aldo H.},
abstractNote = {In this work, first-principles calculations based on density functional theory are used to describe the ideal magnetization reversal through polarization switching in BaCuF4 which, according to our results, could be accomplished close to room temperature. Furthermore, we show that this ideal coupling is driven by a single soft mode that combines both polarization, and octahedral rotation. The later being directly coupled to the weak ferromagnetism of BaCuF4. This, added to its strong Jahn-Teller distortion and its orbital ordering, makes this material a very appealing prototype for crystals in the ABX4 family for multifunctional applications. The described mechanism behaves ideally as it couples the ferroelectric and the magnetic properties naturally and it has not been reported previously.},
doi = {10.1103/PhysRevLett.121.117601},
journal = {Physical Review Letters},
number = [11],
volume = [121],
place = {United States},
year = {2018},
month = {9}
}

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