Pressure-induced semimetallic behavior of calcium from ab initio calculations

M. V. Magnitskaya, N. L. Matsko, V. S. Baturin, Yu A. Uspenskii

Research output: Contribution to journalConference articlepeer-review

2 Citations (Scopus)

Abstract

A loss of metallic properties in fcc calcium under high pressure is studied ab initio using the density functional theory (DFT) and GW approximation. It is found that a more correct description of many-electron effects given by GW method does not provide significant changes in the behavior of electronic spectrum in comparison with DFT approach. We note that the obtained width of (pseudo)gap is highly sensitive to the k-point sampling used for density of states calculation. The analysis of fcc calcium's band structure at p ∼ 20 GPa shows that the crossing of bands at the Fermi level is removed if the spin-orbit coupling is taken into account.

Original languageEnglish
Article number012028
JournalJournal of Physics: Conference Series
Volume510
Issue number1
DOIs
Publication statusPublished - 2014
Externally publishedYes
Event25th IUPAP Conference on Computational Physics, CCP 2013 - Moscow, Russian Federation
Duration: 20 Aug 201324 Aug 2013

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