Systematic derivation of maximally orthogonalized supercells
Generation of supercells with a desirable size and reasonable geometry, such as basis vectors with a similar length and are close to orthogonality, is useful for defect calculations and dilute alloy calculations. Identification of relations between basis vectors of similar crystals described using v...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2022-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
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| Online Access: | http://dx.doi.org/10.1080/27660400.2022.2093094 |