Hybrid functionals applied to perovskites
C Franchini - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
After being used for years in the chemistry community to describe molecular properties,
hybrid functionals have been increasingly and successfully employed for a wide range of …
hybrid functionals have been increasingly and successfully employed for a wide range of …
Screened hybrid functional applied to 33 transition-metal perovskites LaO ( = Sc–Cu): Influence of the exchange mixing parameter on the structural …
J He, C Franchini - Physical Review B—Condensed Matter and Materials …, 2012 - APS
We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …
Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO
First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion
to oxygen-octahedron rotations in perovskite LaMnO 3. The combination of the two …
to oxygen-octahedron rotations in perovskite LaMnO 3. The combination of the two …
Where does the density localize in the solid state? Divergent behavior for hybrids and DFT+ U
Approximate density functional theory (DFT) is widely used in chemistry and physics, despite
delocalization errors that affect energetic and density properties. DFT+ U (ie, semilocal DFT …
delocalization errors that affect energetic and density properties. DFT+ U (ie, semilocal DFT …
Converged quasiparticle energies for transition metal oxide perovskites
The ab initio calculation of quasiparticle (QP) energies is a technically and computationally
challenging problem. In condensed matter physics, the most widely used approach to …
challenging problem. In condensed matter physics, the most widely used approach to …
Electronic, structural, and magnetic properties of phase transition at high temperature
P Rivero, V Meunier, W Shelton - Physical review B, 2016 - APS
We develop a procedure to determine the portion of exact Hartree-Fock exchange
interaction contained in a hybrid density functional to treat the range of electronic correlation …
interaction contained in a hybrid density functional to treat the range of electronic correlation …
Electronic structure of
The electronic structure of Pr 1− x Ca x MnO 3 has been investigated using a combination of
first-principles calculations, x-ray photoelectron spectroscopy (XPS), x-ray absorption …
first-principles calculations, x-ray photoelectron spectroscopy (XPS), x-ray absorption …
Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
J He, C Franchini - Journal of Physics: Condensed Matter, 2017 - iopscience.iop.org
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0
in calculating the band gap of oxide semiconductors. The computational procedure is based …
in calculating the band gap of oxide semiconductors. The computational procedure is based …
Stable surfaces that bind too tightly: Can range-separated hybrids or DFT+ U improve paradoxical descriptions of surface chemistry?
Approximate, semilocal density functional theory (DFT) suffers from delocalization error that
can lead to a paradoxical model of catalytic surfaces that both overbind adsorbates yet are …
can lead to a paradoxical model of catalytic surfaces that both overbind adsorbates yet are …
Impact of approximate DFT density delocalization error on potential energy surfaces in transition metal chemistry
For approximate density functional theory (DFT) to be useful in catalytic applications of
transition metal complexes, modeling strategies must simultaneously address electronic …
transition metal complexes, modeling strategies must simultaneously address electronic …