First-principles molecular-dynamics simulation of liquid Li12Si7

De Wijs, Gilles A.; Pastore, G.; Selloni, Annabella; Van der Lugt, W.

doi:10.1103/PhysRevB.48.13459

Scientific article

English

First-principles molecular-dynamics simulation of liquid Li12Si7

Contributors

De Wijs, Gilles A.; Pastore, G.; Selloni, Annabella; Van der Lugt, W.

Published in

Physical review. B, Condensed matter and materials physics, vol. 48, no. 18, p. 13459-13468

Publication date

1993

Abstract

We have studied the structural, dynamical, and electronic properties of liquid Li12Si7 by means of first-principles molecular-dynamics simulations. We find that the Si atoms give rise to a covalently bonded network that can be described as originating from interconnected short chains and stars. The elements of the crystal structure that survive in the liquid state are the preferential twofold Si coordination and the angle between Si bonds. The structure factor is in overall agreement with neutron-scattering data, except for a slight nonuniform shift of peak positions. Electronic-structure calculations show that the Fermi energy is in a minimum of the electronic density of states. The resulting dc conductivity is in good agreement with the resistivity measurements by Meyer et al. Our results appear consistent with the extended Zintl principle recently proposed by Hafner and Jank.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Groupe Weber

Citation (ISO format)

DE WIJS, Gilles A. et al. First-principles molecular-dynamics simulation of liquid Li12Si7. In: Physical review. B, Condensed matter and materials physics, 1993, vol. 48, n° 18, p. 13459–13468. doi: 10.1103/PhysRevB.48.13459

Article (Published version)

Identifiers

PID : unige:2870
DOI : 10.1103/PhysRevB.48.13459

Additional URL for this publication

http://prola.aps.org/pdf/PRB/v48/i18/p13459_1

Journal ISSN

1098-0121

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First-principles molecular-dynamics simulation of liquid Li12Si7

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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Additional URL for this publication

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Technical informations

Creation

First validation

Update

Status update

Last indexation