Journal
PHYSICAL REVIEW B
Volume 83, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.220103
Keywords
-
Funding
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001057]
- Office of Naval Research [N00014-07-1-0451]
Ask authors/readers for more resources
We use molecular dynamics with a first-principles-based shell model potential to study pyroelectricity in lithium niobate. We find that the primary pyroelectric effect is dominant, and pyroelectricity can be understood simply from the anharmonic change in crystal structure with temperature and the Born effective charges on the ions. This opens an experimental route to study pyroelectricity, as candidate pyroelectric materials can be studied with x-ray diffraction as a function of temperature in conjunction with theoretical effective charges. We also predict an appreciable pressure effect on pyroelectricity, so that chemical pressure, i.e., doping, could enhance the pyroelectric and electrocaloric effects.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available