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Pressure effect on electron localization in solid lithium

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Abstract

External pressure applied to a solid material causes modifications of the bonding which can provide a chemical explanations of phase transitions. The behaviour of the Electron Localization Function (ELF) has been examined for the body-centred cubic, face-centred cubic and \(I\bar 43d-16\) phase of lithium for a series of cell volumes accounting for external hydrostatic pressures in the 0-60 GPa range. It is shown that the ELF signatures of electron localization increase with the pressure. Moreover, the number of basins per atom is the high-pressure phases is less than in the low-pressure ones and therefore the basin population are larger in high pressure modifications. These results complement the study of Marques et al. Phys Rev Lett 106:095502 (2011) carried out on the C2c b − 40 and C m c a − 24 phases stable above 85 GPa.

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Notes

  1. The notation {s 1,s 2,s 3,…/p 1,p 2,…/d 1,…} specifies the number of primitives of each type in the contraction.

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  1. Laboratoire de Chimie Théorique, case courrier 137, Sorbonne Universités, UPMC, Univ Paris 06, UMR 7616, 4 place Jussieu, F-75005, Paris, France

    Bernard Silvi

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Correspondence to Bernard Silvi.

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This paper is dedicated to Professor Lou Massa on the occasion of his Festschrift

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Silvi, B. Pressure effect on electron localization in solid lithium. Struct Chem 28, 1389–1397 (2017). https://doi.org/10.1007/s11224-017-0962-7

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