Journal
PHYSICAL REVIEW B
Volume 85, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.174103
Keywords
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Funding
- Regione Lombardia and CILEA Consortium through a LISA Initiative (Laboratory for Interdisciplinary Advanced Simulation)
- Cariplo Foundation
- MURST through the program PRIN08
- DFG
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GeTe is a prototypical phase change material of high interest for applications in optical and electronic nonvolatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN) representation of the potential-energy surface obtained from reference calculations based on density functional theory. It is demonstrated that the NN potential provides a close to ab initio quality description of a number of properties of liquid, crystalline, and amorphous GeTe. The availability of a reliable classical potential allows addressing a number of issues of interest for the technological applications of phase change materials, which are presently beyond the capability of first-principles molecular dynamics simulations.
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