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High pressure phase determination and electronic properties of lithiumamidoborane
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 11, 111902- p.Article in journal (Refereed) Published
Abstract [en]

In this study we report on the high pressure phase of the promising hydrogen storage material lithiumamidoborane (LiNH 2 BH 3), on the basis of density functional theory calculations with generalized gradient approximation. We take the five possible candidate structures, Pbca, Pbcn, Pcca, Pnma, and Pnnm for the high pressure study of LiNH 2 BH 3. The corresponding structures are relaxed with respect to fractional atomic coordinates and cell parameters, with the use of fully self-consistent ab initio electronic structure calculations to get the equilibrium parameters and total energies. Then we compare the energies of these phases and find that Pbcn is the most favorable phase at ≈100 GPa. Then we calculate the structural parameters of this phase. Finally, we calculate the density of states, Bader charge analysis, and corresponding electron density of this phase.

Place, publisher, year, edition, pages
2012. Vol. 101, no 11, 111902- p.
Keyword [en]
Calculations, Electronic properties, Electronic structure, High pressure engineering, Hydrogen storage
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-103651DOI: 10.1063/1.4752237ISI: 000309329300023ScopusID: 2-s2.0-84866327603OAI: diva2:561301
Swedish Research Council

QC 20121018

Available from: 2012-10-18 Created: 2012-10-17 Last updated: 2012-11-30Bibliographically approved

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Ahuja, Rajeev
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