Publication de Françoise Hippert 2026
L'article "Molecular Dynamics simulation of amorphous GeTesingle bondGeSe alloys: Structure and electronic properties" a été publié dans Solid State Science
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"GeTe has been widely studied and exploited as a phase-change material in non-volatile memory technology. Upon alloying with GeSe, which is not a phase-change material, the phase-change contrast between amorphous and crystalline phases of GeSe1−x Tex compounds progressively vanishes as x decreases. In this work, we focus on the properties of the amorphous phase of GeSe1−xTex alloys. Using ab initio molecular dynamics (AIMD) together with the r2SCAN+rVV10 exchange–correlation functional, we generate amorphous models which correspond nicely to the available experimental data. We observe that the main effect of alloying GeSe with GeTe is due to an increase of homopolar Ge
Ge bonds. In all cases, distorted octahedral environments are dominant, and the amorphous phase is shown to possess regular iono-covalent bonds."
"GeTe has been widely studied and exploited as a phase-change material in non-volatile memory technology. Upon alloying with GeSe, which is not a phase-change material, the phase-change contrast between amorphous and crystalline phases of GeSe1−x Tex compounds progressively vanishes as x decreases. In this work, we focus on the properties of the amorphous phase of GeSe1−xTex alloys. Using ab initio molecular dynamics (AIMD) together with the r2SCAN+rVV10 exchange–correlation functional, we generate amorphous models which correspond nicely to the available experimental data. We observe that the main effect of alloying GeSe with GeTe is due to an increase of homopolar Ge
Ge bonds. In all cases, distorted octahedral environments are dominant, and the amorphous phase is shown to possess regular iono-covalent bonds."