Journal
PHYSICAL REVIEW LETTERS
Volume 108, Issue 25, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.108.257601
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Funding
- ONR [N00014-11-1-0384, N00014-08-1-0915, N00014-07-1-0825]
- NSF [DMR-1066158, DMR-0701558]
- Department of Energy, Office of Basic Energy Sciences [ER-46612]
- ARO [W911NF-12-1-0085]
- MRI [0722625]
- Department of Defense
- Russian Fund for Basic Research [12-08-00887-a]
- Direct For Computer & Info Scie & Enginr
- Division Of Computer and Network Systems [0959124] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1066158] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [0918970] Funding Source: National Science Foundation
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A first-principles-based technique is developed to investigate the properties of Ba(Zr, Ti)O-3 relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers to important, unresolved and/or controversial questions such as the following. What do the different critical temperatures usually found in relaxors correspond to? Do polar nanoregions really exist in relaxors? If yes, do they only form inside chemically ordered regions? Is it necessary that antiferroelectricity develop in order for the relaxor behavior to occur? Are random fields and random strains really the mechanisms responsible for relaxor behavior? If not, what are these mechanisms? These ab initio based calculations also lead to deep microscopic insight into relaxors.
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