Journal
PHYSICAL REVIEW B
Volume 91, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.064104
Keywords
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Funding
- National Key Project for Basic Research of China [2011CB922101, 2013CB922301, 2014CB921104]
- NSFC [91122035, 51431006, 11374137, 61125403, 11174124]
- Doctoral Fund of Ministry of Education of China [20130091110003]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
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As the first experimentally confirmed ferroelectric metal, LiOsO3 has received extensive research attention recently. Using density-functional calculations, we perform a systematic study on the origin of the metallic ferroelectricity in LiOsO3. We confirm that the ferroelectric transition in this compound is order-disorder-like. By doing electron screening analysis, we unambiguously demonstrate that the long-range ferroelectric order in LiOsO3 results from the incomplete screening of the dipole-dipole interaction along the nearest-neighboring Li-Li chain direction. We conclude that highly anisotropic screening and local dipole-dipole interactions are the two most important keys to form LiOsO3-type metallic ferroelectricity.
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