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:	Chihaia, Viorel, Alexiev, Valentin, AlMatrouk, Hasan S.
Formato:	Capítulo de libro
Lenguaje:	inglés
Publicado:	IntechOpen 2022
Materias:	Physical Sciences, Engineering and Technology
Acceso en línea:	https://www.intechopen.com/chapters/81365
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