Journal
CHINESE PHYSICS B
Volume 24, Issue 7, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/24/7/077104
Keywords
pressure; electronic structure; optical properties; hybridization
Categories
Funding
- National Natural Science Foundation of China [11347154, 51172194]
- Foundation of Xuzhou Institute of Technology, China [XKY2013203]
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We theoretically study the structural, electronic, and optical properties of lithium niobate under pressure using the plane-wave pseudopotential density functional theory by CASTEP code. It was found that there is a phase transition from the R3c structure to the Pnma structure at a pressure of 18.7 GPa. The Pnma structure was dynamically stable according to the calculation of phonon dispersion. From the charge density distributions, there exist covalent interactions along the Nb-O bond. The hybridization between O 2p and Nb 4d orbital in the Pnma phase increases with increasing pressure, while it is not changed in the R3c phase. With increasing pressure, the average Nb-O bond length decreases and the Nb-O bond population increases, indicating the increased covalent character between Nb and O atoms under high pressure at Pnma phase, which leads to the increased hybridization between O 2p and Nb 4d orbitals. Furthermore, the optical dielectric function, refractive index, extinction coefficient, electron energy, loss and reflectivity are calculated.
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