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- W2062675551 abstract "We have presented a new method for the derivation of the Helmholtz free energy (F) of an anharmonic crystal from the Zubarev type Green's function. The Hamiltonian (H) employed in the derivation contains the contributions from all the even terms of the Taylor's expansion of the crystal potential energy. In the language of perturbation theory (PT) these are essentially all the first order PT contributions summed to infinity to the free energy, the self-energy of the Green's function, and the renormalized phonon frequencies. The self-consistency condition arises because in evaluating the correlation functions from the Zubarev type Green's functions the full Hamiltonian is required instead of the usual harmonic Hamiltonian. The final equations which determine F and the self-consistent phonon frequencies are shown to be identical to those of the first order self-consistent phonon (SC1) theory. Nous présentons une nouvelle méthode pour la dérivation de l'énergie libre de Helmholtz (F) pour crystaux anharmoniques. La méthode utilise la fonction Green, du type Zubarev, et un Hamiltonien (H) composé de tous les termes pairs de la série Taylor du dévelopment de l'énergie potentiel crystalline. En terme de la théorie de pertubation (PT) nous obtenons la somme infinie des contributions PT du premier ordre à l'énergie libre, à l'énergie propre de la fonction Green et aux fréquences phonons renormalisés. La méthode est self consistente en fait que dans la fonction de Green, pour le calcul de la fonction de corrélation, le Hamiltonien est utilisé au complet, et non seulement sa partie harmonique. Nous démonstrons que les équations finales qui determinent F ainsi que celles des fréquences de phonons sont conformes à celles qui parviennent de la théorie self-consistente du premier ordre (SCI) de phonons." @default.
- W2062675551 created "2016-06-24" @default.
- W2062675551 creator A5048742376 @default.
- W2062675551 date "1998-02-01" @default.
- W2062675551 modified "2023-09-27" @default.
- W2062675551 title "Derivation of the Self-Consistent Phonon Theory from Zubarev Type Green's Function" @default.
- W2062675551 doi "https://doi.org/10.1002/(sici)1521-3951(199802)205:2<481::aid-pssb481>3.0.co;2-q" @default.
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