Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE= La–Lu)
M Topsakal, RM Wentzcovitch - Computational materials science, 2014 - Elsevier
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE)
elements with some suggested Hubbard U values allowing efficient plane-wave …
elements with some suggested Hubbard U values allowing efficient plane-wave …
Synthesis, characterization and visible light-responsive photocatalysis properties of Ce doped CuO nanoparticles: a combined experimental and DFT+ U study
In this work, CuO and Ce doped CuO (Ce: CuO) nanoparticles (NPs) were prepared by the
sol-gel auto-combustion process. The effect of the concentration of Ce doping (0, 2%, 4 …
sol-gel auto-combustion process. The effect of the concentration of Ce doping (0, 2%, 4 …
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 …
Spin-State Crossover and Hyperfine Interactions of Ferric Iron in Perovskite
Using density functional theory plus Hubbard U calculations, we show that the ground state
of (Mg, Fe)(Si, Fe) O 3 perovskite, the major mineral phase in Earth's lower mantle, has high …
of (Mg, Fe)(Si, Fe) O 3 perovskite, the major mineral phase in Earth's lower mantle, has high …
Enhanced photocatalytic activity of Ho3+ doped ZnO NPs synthesized by modified sol-gel method: an experimental and theoretical investigation
Abstract All nanocrystalline ZnO nanoparticles (NPs) were synthesized via modified sol-gel
method and origin of the enhanced photocatalytic activity of the Zn 1− x Ho x O (x= 0.01 …
method and origin of the enhanced photocatalytic activity of the Zn 1− x Ho x O (x= 0.01 …
First-principles study of electronic and structural properties of CuO
We investigate the electronic and structural properties of CuO, which shows significant
deviations from the trends obeyed by other transition-metal monoxides. Using an extended …
deviations from the trends obeyed by other transition-metal monoxides. Using an extended …
A Complete High-to-Low spin state Transition of Trivalent Cobalt Ion in Octahedral Symmetry in SrCo0.5Ru0.5O3-δ
The complex metal oxide SrCo0. 5Ru0. 5O3-δ possesses a slightly distorted perovskite
crystal structure. Its insulating nature infers a well-defined charge distribution, and the six …
crystal structure. Its insulating nature infers a well-defined charge distribution, and the six …
Improved luminescence and photocatalytic properties of Sm3+-doped ZnO nanoparticles via modified sol–gel route: a unified experimental and DFT+ U approach
In the current study, a modified sol-gel route was used to produce undoped and Sm 3+
doped (1 mol%, 3 mol% and 5 mol%) ZnO nanoparticles (NPs). The study of opto-structural …
doped (1 mol%, 3 mol% and 5 mol%) ZnO nanoparticles (NPs). The study of opto-structural …
Ion-gel-gating-induced oxygen vacancy formation in epitaxial films from in operando x-ray and neutron scattering
Ionic-liquid/gel-based transistors have emerged as a potentially ideal means to accumulate
high charge-carrier densities at the surfaces of materials such as oxides, enabling control …
high charge-carrier densities at the surfaces of materials such as oxides, enabling control …
Strain-driven spin-state transition and superexchange interaction in LaCoO: initio study
Using spin density functional theory with the Hubbard correction, we investigate the
magnetic structure of strained LaCoO 3. We show that beyond biaxial tensile strain of 2.5 …
magnetic structure of strained LaCoO 3. We show that beyond biaxial tensile strain of 2.5 …