Linear response approach to the calculation of the effective interaction parameters in the method
In this work we reexamine the LDA+ U method of Anisimov and co-workers in the framework
of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is …
of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is …
Recent theoretical progress in the development of photoanode materials for solar water splitting photoelectrochemical cells
MD Bhatt, JS Lee - Journal of Materials Chemistry A, 2015 - pubs.rsc.org
The search for earth-abundant materials that can be used in solar water splitting cells
remains an important goal for affordable and environmentally friendly methods for energy …
remains an important goal for affordable and environmentally friendly methods for energy …
The performance of hybrid density functionals in solid state chemistry
We examine the performance of hybrid (HF-DFT) exchange functionals within Density
Functional Theory (DFT) in describing the properties of crystalline solids. Recent …
Functional Theory (DFT) in describing the properties of crystalline solids. Recent …
First-principles calculation of the structure and magnetic phases of hematite
G Rollmann, A Rohrbach, P Entel, J Hafner - Physical Review B, 2004 - APS
Rhombohedral α− Fe 2 O 3 has been studied by using density-functional theory (DFT) and
the generalized gradient approximation (GGA). For the chosen supercell all possible …
the generalized gradient approximation (GGA). For the chosen supercell all possible …
Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides
For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange
energy is used instead of the local density approximation (LDA) or generalized gradient …
energy is used instead of the local density approximation (LDA) or generalized gradient …
Charge order in magnetite. An LDA+ U study
GKH Madsen, P Novák - Europhysics Letters, 2005 - iopscience.iop.org
The electronic structure of the monoclinic structure of Fe 3 O 4 is studied using both the local
density approximation (LDA) and the LDA+U. The LDA gives only a small charge …
density approximation (LDA) and the LDA+U. The LDA gives only a small charge …
Collapse of magnetic moment drives the Mott transition in MnO
The metal–insulator transition in correlated electron systems, where electron states
transform from itinerant to localized, has been one of the central themes of condensed …
transform from itinerant to localized, has been one of the central themes of condensed …
Ab initio self-energy embedding for the photoemission spectra of NiO and MnO
The accurate ab initio simulation of periodic solids with strong correlations is one of the
grand challenges of condensed matter. While mature methods exist for weakly correlated …
grand challenges of condensed matter. While mature methods exist for weakly correlated …
Strong ferromagnetism and weak antiferromagnetism in double perovskites: W, and Re)
Z Fang, K Terakura, J Kanamori - Physical Review B, 2001 - APS
Abstract Double perovskites Sr 2 Fe MO 6 (M= Mo and Re) exhibit significant colossal
magnetoresistance even at room temperature due to the high Curie temperatures (419 and …
magnetoresistance even at room temperature due to the high Curie temperatures (419 and …
Do**-dependent phase diagram of LaOMAs (M= V–Cu) and electron-type superconductivity near ferromagnetic instability
By first-principles calculations, we present a do**-dependent phase diagram of the
LaOMAs (M= V–Cu) family. It is characterized as a antiferromagnetic semiconductor around …
LaOMAs (M= V–Cu) family. It is characterized as a antiferromagnetic semiconductor around …