Pressure effect on electron localization in solid lithium | Zendy

Bernard Silvi | Zendy

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Pressure effect on electron localization in solid lithium

Author(s) -

Bernard Silvi

Publication year - 2017

Publication title -

structural chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.35

H-Index - 46

eISSN - 1572-9001

pISSN - 1040-0400

DOI - 10.1007/s11224-017-0962-7

Subject(s) - hydrostatic pressure , electron , lithium (medication) , phase (matter) , electron localization function , bar (unit) , atom (system on chip) , population , hydrostatic equilibrium , phase transition , chemistry , condensed matter physics , materials science , crystallography , physics , thermodynamics , quantum mechanics , medicine , demography , organic chemistry , sociology , meteorology , computer science , embedded system , endocrinology

International audienceExternal 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 ¯ 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. [1] carried out on the C2cb − 40 and Cmca − 24 phases stable above 85 GP

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