The effect of point defects on the electronic structure and optical properties of XH2PO4 (X = Li, Na, Mg, Ca) crystals
Using first principles calculations based on the density functional theory and the structural, electronic, and optical properties of the substitution of K elements by Li+, Na+, Mg2+, and Ca2+ in KH2PO4 (KDP) crystals are investigated in depth. This study provides insight into the structural properti...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2024-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0196725 |