## 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 language | English |
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Article number | 012028 |

Journal | Journal of Physics: Conference Series |

Volume | 510 |

Issue number | 1 |

DOIs | |

Publication status | Published - 2014 |

Externally published | Yes |

Event | 25th IUPAP Conference on Computational Physics, CCP 2013 - Moscow, Russian Federation Duration: 20 Aug 2013 → 24 Aug 2013 |