Molecular Orbital Calculation of Lead-Free Perovskite Compounds for Efficient Use of Alkaline and Alkaline Earth Metals
The effective ionic charges of lead-free perovskite dielectric complex compounds were investigated with molecular orbital calculation. The base model was a double perovskite cluster that consisted of octahedral oxygen cages with a transition metal ion of titanium, niobium, or zirconium located at ea...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-10-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/10/11/956 |