| Autor: |
Zhgun, P., Bocharov, D., Piskunov, S., Kuzmin, A., Purans, J. |
| Rok vydání: |
2012 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory (DFT) we have comprehensively compared the electronic properties of ScF$_3$ obtained by means of the linear combination of atomic orbitals (LCAO) and projector augmented-waves (PAW) methods. Both methods allowed us to reproduce the lattice constant experimentally observed in cubic ScF$_3$ at low temperatures and predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1$s$ X-ray absorption spectra. |
| Databáze: |
arXiv |
| Externí odkaz: |
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