First-principles study on the structural, elastic, electronic and optical properties of LiNbO3
The structural, electronic, elastic, mechanical and optical properties of technologically important lithium niobate (LiNbO3) have been investigated by using the first-principle calculations based on density functional theory (DFT) implemented in the CASTEP code. The lattice constants and unit cell v...
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| Format: | Article |
| Language: | English |
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Elsevier
2019-04-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844018364600 |