Temperature-dependent effective third-order interatomic force constants from first principles
Olle Hellman,Igor A. Abrikosov +1 more
TL;DR: In this paper, the temperature-dependent effective potential (TDEP) method is generalized beyond pair interactions and the second and third-order force constants are determined consistently from ab initio molecular molecular simulations.
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Abstract: The temperature-dependent effective potential (TDEP) method is generalized beyond pair interactions The second- and third-order force constants are determined consistently from ab initio molecular
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Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice.
Nilesh P. Salke,M. Mahdi Davari Esfahani,Youjun Zhang,Ivan A. Kruglov,Jianshi Zhou,Yaguo Wang,Eran Greenberg,Vitali B. Prakapenka,Jin Liu,Artem R. Oganov,Artem R. Oganov,Artem R. Oganov,Jung-Fu Lin +12 more
TL;DR: It is shown that CeH9 can be synthesized at 80-100 GPa with laser heating, and is characterized by a clathrate structure with a dense 3-dimensional atomic hydrogen sublattice, which shed a significant light on the search for superhydrides in close similarity with atomic hydrogen within a feasible pressure range.
First-principles Phonon Calculations with Phonopy and Phono3py
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Unified theory of thermal transport in crystals and glasses
TL;DR: In this paper, a unified theory for the conduction of heat in materials is derived and shown to account for both the limiting regimes of periodic crystals and aperiodic glasses, respectively, in anharmonic crystals or harmonic glasses, while also covering the intermediate regimes where both effects are relevant.
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Georg Kresse,Jürgen Furthmüller +1 more
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