First-principles study of the amorphous In 3 SbTe 2 phase change compound

摘要: Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In${}_{3}$SbTe${}_{2}$ by quenching from melt. In-Sb and In-Te are most abundant bonds with only a minor fraction Sb-Te bonds. The bonding geometry in is, however, strongly dependent range 6.448--5.75 g/cm${}^{3}$ that we investigated. While at high In atoms is mostly octahedral-like as cubic crystalline ternary In${}_{3}$SbTe${}_{2}$, low observed sizable tetrahedral-like geometries similar those present two binary compounds InTe InSb system can be thought made of. We show different ratio between has fingerprints optical vibrational spectra.