Electronic structure of intermetallic antiferromagnet GdNiGe

Evgenii D. Baglasov, Alexey V. Lukoyanov

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The electronic structure of the GdNiGe ternary intermetallic compound was investigated in this work. We carried out the spin-polarized DFT+U calculations of its band structure within generalized gradient approximation accounting for strong electronic correlations in the 4f-shell of gadolinium ions. The antiferromagnetic ordering was reproduced in the calculations, in agreement with experimental data. The calculated equilibrium volume is within 2% accuracy to the experimental crystal structure data, which demonstrates the reliability of the method chosen. The 4f-shell of Gd was demonstrated to substantially contribute to the spectral and magnetic properties of the GdNiGe compounds, whereas other ions were found nonmagnetic, in agreement with experimental data.

Original languageEnglish
Article number737
JournalSymmetry
Volume11
Issue number6
DOIs
Publication statusPublished - 1 Jun 2019
Externally publishedYes

Keywords

  • Antiferromagnetic ordering
  • DFT+U
  • Electronic structure
  • Intermetallic compound

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