Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">GeTe</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>

Bouzid, Assil; Massobrio, Carlo; Boero, Mauro; Ori, Guido; Sykina, Kateryna; Furet, Éric

doi:10.1103/physrevb.92.134208

Cited by 48 publications

(84 citation statements)

References 60 publications

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“…The total coordination number of Ge is 3.97 and the Ge-Te distance is 2.59 Å in ref. [33]. Ge-Ge bonding was also found with a distance close to the value in Ge 23.6 Te 76.4 and a coordination number around the experimentally detectable limit (r GeGe = 2.43 Å, N GeGe = 0.37]).…”

Section: 3mentioning

confidence: 55%

“…functional theory (DFT)[7,33,34].Kalikka et al used DFT with PBEsol exchange-correlation (XC) functional to optimize energetically model configurations obtained by fitting diffraction measurements with reverse Monte Carlo simulation[7].They found that Ge atoms are both in tetrahedral and defective octahedral configurations, in which Ge atoms have 3 nearest neighbors. The average total coordination number of Ge is 3.53 and the Ge-Te distance is 2.65 Å. Te atoms are mostly twofold coordinated (N Te = 2.13) and the Te-Te bond length is 2.84 Å.…”

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confidence: 99%

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Local order in binary Ge-Te glasses – An experimental study

Jóvári

Piarristeguy

Pradel

et al. 2019

Journal of Alloys and Compounds

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The structure of Ge x Te 100-x (x = 14.5, 18.7, 23.6) glasses prepared by twin roller quenching technique was investigated by neutron diffraction, X-ray diffraction and Ge-K-edge X-ray absorption spectroscopy measurements. Large scale structural models were obtained for each composition by fitting the experimental datasets in the framework of the reverse Monte Carlo technique. It was found that the majority of Ge and Te atoms satisfy the 8-N rule. Simulation results indicate that Ge-Ge bonding is not significant for x = 14.5 and 18.7. The shape and position of the first peak of the Ge-Ge partial pair correlation function evidence the presence of corner sharing tetrahedra already in compositions (x = 14.5 and 18.7) where 'sharing' of a Te atom by two Ge atoms could be avoided due to the low concentration of Ge.

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Section: 3mentioning

confidence: 55%

mentioning

confidence: 99%

Local order in binary Ge-Te glasses – An experimental study

Jóvári

Piarristeguy

Pradel

et al. 2019

Journal of Alloys and Compounds

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“…Glassy GeTe 4 is well suited to this purpose due to the availability of results obtained within the vdW G approach. We fulfill this goal with the present study, in which we produce new vdW W data on the structural properties of glassy GeTe 4 and we compare them with experiments and the vdW G counterpart available in Bouzid et al (2015b).…”

Section: Introductionmentioning

confidence: 95%

“…In the case of disordered network-forming chalcogenides, dispersion forces are more likely to play a role in Ge x Te 1−x than in Ge x Se 1−x systems. This is exemplified, for instance, by the behavior of glassy GeTe 4 (g-GeTe 4 ), proved to be much more sensitive to dispersion forces (Micoulaut, 2013;Bouzid et al, 2015b) than g-GeSe 4 or g-GeS 4 (Chaker et al, 2018b). Compelling evidence on the impact of vdW forces for Te-rich ternary glasses has been also collected for Ga 10 Ge 15 Te 75 (Chaker et al, 2018a).…”

Section: Introductionmentioning

confidence: 95%

“…Their non-trivial atomic structure has long been a challenge for measurements, stimulating the application of realistic theoretical approaches at the density functional theory (DFT) level. Quite recently, several contributions in this area have been devoted to the impact of dispersion forces on first-principles molecular dynamics (FPMD) descriptions of disordered chalcogenide materials (Micoulaut, 2013;Micoulaut et al, 2014Micoulaut et al, , 2017Bouzid et al, 2015b;Lampin et al, 2017). We recall that dispersion forces are not included in the original Kohn-Sham DFT formalism, calling for the addition of appropriate corrections bound not to alter the first-principle character of the model description.…”

Section: Introductionmentioning

confidence: 99%

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Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

et al. 2018

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The inclusion of dispersion (van der Waals, vdW) forces in first-principles modeling of disordered chalcogenides is analyzed and critically discussed in view of their impact on the atomic structure. To this purpose we considered the case of glassy GeTe 4 . We selected a vdW correction (termed vdW G hereafter) introduced by Grimme (2006) and, as an alternative, the approach (termed vdW W hereafter) based on the Wannier functions formalism (Silvestrelli, 2008). It appears that a strategy based on the update of the vdW interactions due to changes in the electronic structure during the dynamical evolution (i.e., the vdW W one) provides results clearly different from those obtained in the vdW G framework. By keeping in mind that the nature of the present results is preliminary and reflect a trend to be confirmed, we draw attention to the different levels of agreement with experimental data obtained with the two vdW schemes employed.

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First‐Principles Computation ofNMRParameters in Solid‐State Chemistry

Cuny

Gautier

Halet

2017

Handbook of Solid State Chemistry

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First‐principles calculations ofNMRparameters have been the subject of intense researches over the last decades both from a scientific challenge point of view and the importance of their applications in materials science. In particular, the last 15 years have seen fundamental breakthroughs in this domain with the development of several approaches specifically devoted to the calculation of NMR parameters such as quadrupolar couplings, chemical shifts, and J couplings in solid‐state systems. In this chapter, we will describe these different approaches highlighting their strengths, their limitations, and their range of applications. This will then be illustrated by a number of educational examples from different areas of materials science for which the synergy between theoretical calculations of NMR parameters and experimental studies have allowed to answer complex chemical topics.

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Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassyGeTe4

Cited by 48 publications

References 60 publications

Local order in binary Ge-Te glasses – An experimental study

Local order in binary Ge-Te glasses – An experimental study

Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

First‐Principles Computation ofNMRParameters in Solid‐State Chemistry

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