Electronic and phonon instabilities in face-centered-cubic alkali metals under pressure studied using ab initio calculations

Yu Xie, John S. Tse, Tian Cui, Artem R. Oganov, Zhi He, Yanming Ma, and Guangtian Zou
Phys. Rev. B 75, 064102 – Published 2 February 2007

Abstract

The evolution of Fermi surfaces and lattice dynamics for alkali metals in the fcc structure with pressure have been studied using ab initio calculations within the density functional theory. Fermi surface nesting features along the ΓK symmetry direction in the Brillouin zone have been identified for Li, K, Rb, and Cs, while it is absent for Na. Moreover, a transverse acoustic phonon softening along the ΓK with pressure is predicted for Li, Na, K, Rb, and Cs. This observation suggests a common phonon softening behavior in fcc alkali metals at high pressure. Analysis of the theoretical results suggests that the consideration of both phonon and electronic instabilities is crucial to the understanding of pressure-induced phase transitions in the fcc alkali metals.

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  • Received 18 July 2006

DOI:https://doi.org/10.1103/PhysRevB.75.064102

©2007 American Physical Society

Authors & Affiliations

Yu Xie1, John S. Tse2, Tian Cui1, Artem R. Oganov3, Zhi He1, Yanming Ma1,3,*, and Guangtian Zou1

  • 1National Lab of Superhard Materials, Jilin University, Changchun 130012, China
  • 2Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon S7N 5E2, Canada
  • 3Laboratory of Crystallography, Department of Materials, ETH Zurich, HCI G 515, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich, Switzerland

  • *Corresponding author. Electronic mail: mym@jlu.edu.cn

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Vol. 75, Iss. 6 — 1 February 2007

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