0000000000456490
AUTHOR
S. Gabardi
showing 4 related works from this author
Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds
2016
We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used P…
Inverse simulated annealing: Improvements and application to amorphous InSb
2014
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. The resulting network is mostly tetrahedral and in excellent agreement with available experimental data.
First principles simulation of amorphous InSb
2013
Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction ($10%$) of atoms in a fivefold coordination. The structural properties are in good agreement with available x-ray diffraction and extended x-ray-absorption fine structure data and confirm the proposed presence of a sizable fraction of homopolar In-In and Sb-Sb bonds whose concentration in our model amounts to about $20%$ of the total number of bonds.
First-principles study of the amorphous In3SbTe2phase change compound
2013
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 the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448--5.75 g/cm${}^{3}$ that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In${}_{3}$SbTe${}_{2}$, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those pres…