Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
Abstract We present an efficient implementation of the Zero Static Internal Stress Approximation (ZSISA) within the Quasi-Harmonic Approximation framework to compute anisotropic thermal expansion and elastic constants from first principles. By replacing the costly multidimensional minimization with...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01765-5 |
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