Electronic structure of cubic ScF3 from first-principles calculations

Автор(и)

  • D. Bocharov Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
  • P. Žguns Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
  • S. Piskunov Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
  • A. Kuzmin Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
  • J. Purans Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia

DOI:

https://doi.org/10.1063/1.4959013%20

Ключові слова:

scandium fluorite, first-principles calculations, density functional theory, electronic structure, negative thermal expansion.

Анотація

The ground state properties of cubic scandium trifluoride (ScF3) perovskite were studied using first-principles calculations. The electronic structure of ScF3 was determined by linear combination of atomic orbital (LCAO) and plane wave projector augmented-wave (PAW) methods using modified hybrid exchange-correlation functionals within the density functional theory (DFT). The comprehensive comparison of the results obtained by two methods is presented. Both methods allowed us to reproduce the lattice constant found experimentally in ScF3 at low temperatures and to predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1s x-ray absorption spectra.

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Опубліковано

2016-05-18

Як цитувати

(1)
Bocharov, D.; Žguns, P.; Piskunov, S.; Kuzmin, A.; Purans, J. Electronic Structure of Cubic ScF3 from First-Principles Calculations. ФНТ 2016, 42, 710-715.

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