Electronic structure of cubic ScF3 from first-principles calculations
The ground state properties of cubic scandium trifluoride (ScF 3) perovskite were studied
using first-principles calculations. The electronic structure of ScF 3 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 …
using first-principles calculations. The electronic structure of ScF 3 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 …
Electronic structure of cubic ScF from first-principles calculations
P Zhgun, D Bocharov, S Piskunov, A Kuzmin… - arXiv preprint arXiv …, 2012 - arxiv.org
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 …
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 …