Výsledky vyhledávání - "Van Driessche, I."

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Continuous-feed nanocasting process for the synthesis of bismuth nanowire composites

Autor: Vandaele, K., Heremans, J. P., Van Driessche, I., Van Der Voort, P., De Buysser, K.

We present a novel, continuous-feed nanocasting procedure for the synthesis of bismuth nanowire structures embedded in the pores of a mesoporous silica template. The immobilization of a bismuth salt inside the silica template from a diluted metal sal

Externí odkaz: http://arxiv.org/abs/1708.05709

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Extending Hirshfeld-I to bulk and periodic materials

Autor: Vanpoucke, D. E. P., Bultinck, P., Van Driessche, I.

Publikováno v: J. Comput. Chem. 34 (5), 405-417 (2013)

In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is shown that

Externí odkaz: http://arxiv.org/abs/1311.3557

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Reply to 'Comment on 'Extending Hirshfeld-I to bulk and periodic materials' '

Autor: Vanpoucke, D. E. P., Van Driessche, I., Bultinck, P.

Publikováno v: J. Comput. Chem. 34 (5), 422-427 (2013)

The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges in Solids

Externí odkaz: http://arxiv.org/abs/1311.3558

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DFT study of La$_2$Ce$_2$O$_7$: disordered fluorite vs pyrochlore structure

Autor: Vanpoucke, D. E. P., Bultinck, P., Cottenier, S., Van Speybroeck, V., Van Driessche, I.

Publikováno v: Phys. Rev. B 84, 054110 (2011)

The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) is investigated using \textit{ab initio} density functional theory (DFT) calculations. The relative stability of fluorite- and pyrochlore-like structures is studied through compariso

Externí odkaz: http://arxiv.org/abs/1311.3555

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Tetravalent doping of CeO$_2$: The impact of valence electron character on group IV dopant influence

Autor: Vanpoucke, D. E. P., Cottenier, S., Van Speybroeck, V., Van Driessche, I., Bultinck, P.

Publikováno v: Journal of the American Ceramic Society, Volume 97, Issue 1, pages 258-266, January 2014

Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0\leq x \leq 0.25$ and a roughly

Externí odkaz: http://arxiv.org/abs/1311.3559

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