Assessment of the Heat Capacity by Thermodynamic Approach Based on Density Functional Theory Calculations
The theoretical aspects of the thermodynamic calculation of the Gibbs energy and heat capacity of a crystalline system within the frame of the Density Functional Theory (DFT) are introduced in the present chapter. Various approximations of phonon motion (harmonic, quasiharmonic, and anharmonic) and...
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| Autores principales: | , , |
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| Formato: | Capítulo de libro |
| Lenguaje: | inglés |
| Publicado: |
IntechOpen
2022
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| Materias: | |
| Acceso en línea: | https://www.intechopen.com/chapters/81365 |
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