2014
DOI: 10.1103/physrevb.89.174205
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Effect of concentration in Ge-Te liquids: A combined density functional and neutron scattering study

Abstract: International audienceThe structural properties of three compositions of Ge-Te liquids (Ge10Te90,Ge15Te85,Ge20Te80) are studied from a combination of density functional based molecular dynamics simulations and neutron scattering experiments. We investigate structural properties including structure factors, pair distribution functions, angular distributions, coordination numbers, neighbor distributions and compare our results with experimental findings. Most noticeable is the good agreement found in the reprodu… Show more

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Cited by 24 publications
(57 citation statements)
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“…One of the main results of taking into account such an empirical term is that an increased agreement on structure is obtained, which solves the well-known bond distance problem encountered in standard DFT-based simulations of tellurides [12]. This leads indeed to a reduction of the coordination numbers and a better reproduction of the experimental pair distribution function g(r) as also demonstrated recently in the liquid phase for the present investigated Ge-Te compositions [29], as discussed next.…”
Section: B Molecular Dynamicssupporting
confidence: 52%
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“…One of the main results of taking into account such an empirical term is that an increased agreement on structure is obtained, which solves the well-known bond distance problem encountered in standard DFT-based simulations of tellurides [12]. This leads indeed to a reduction of the coordination numbers and a better reproduction of the experimental pair distribution function g(r) as also demonstrated recently in the liquid phase for the present investigated Ge-Te compositions [29], as discussed next.…”
Section: B Molecular Dynamicssupporting
confidence: 52%
“…This picture has been challenged in the literature from FPMD simulations disregarding dispersion forces but such simulations (as the green curve in Fig. 6) usually lead to a systematic overestimation of the Ge-Te bond lengths and Ge coordination numbers with respect to experiments [30] as also revealed in the liquid phase [29]. They also lead to a significantly higher fraction of octahedra as we have calculated η T = 23.4% for Ge 20 Te 80 without Eq.…”
Section: Discussionmentioning
confidence: 76%
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“…Ge 20 Te 80 only three angles are found to have small angular excursions. These involve the first three neighbours of Ge at distances of about 2.69 Å [118,123], and with angles found at (≃ 98°). This defines a pyramid with a triangular basis having the Te-Te bonds as edges, and a Ge at the remaining vertex, similar to the pyramidal geometry found in As 2 Se 3 for which three rigid angles are also obtained [59].…”
Section: Quantifying Tetrahedramentioning
confidence: 99%
“…The neat estimate of constraints from MD simulations [117,118] also permits to address an important issue in the field of phase change materials, i.e. the detection of Ge tetrahedral units and the measurement of their population with e.g.…”
Section: Quantifying Tetrahedramentioning
confidence: 99%