First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
Catalysis by doped oxides
Metal oxide catalysts have numerous industrial applications. 1− 7 In addition, oxides
catalyze many important reactions whose conversion or selectivity is too low to be …
catalyze many important reactions whose conversion or selectivity is too low to be …
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
One atom or molecule binds to another through various types of bond, the strengths of which
range from several meV to several eV. Although some computational methods can provide …
range from several meV to several eV. Although some computational methods can provide …
Strongly constrained and appropriately normed semilocal density functional
The ground-state energy, electron density, and related properties of ordinary matter can be
computed efficiently when the exchange-correlation energy as a functional of the density is …
computed efficiently when the exchange-correlation energy as a functional of the density is …
Computationally predicted energies and properties of defects in GaN
Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …
power of density-functional-based calculations. In this review, we discuss how such …
Electrostatics-based finite-size corrections for first-principles point defect calculations
Finite-size corrections for charged defect supercell calculations typically consist of image-
charge and potential alignment corrections. Regarding the image-charge correction …
charge and potential alignment corrections. Regarding the image-charge correction …
Band alignment of semiconductors from density-functional theory and many-body perturbation theory
The band lineup, or alignment, of semiconductors is investigated via first-principles
calculations based on density functional theory (DFT) and many-body perturbation theory …
calculations based on density functional theory (DFT) and many-body perturbation theory …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
Accurate prediction of defect properties in density functional supercell calculations
The theoretical description of defects and impurities in semiconductors is largely based on
density functional theory (DFT) employing supercell models. The literature discussion of …
density functional theory (DFT) employing supercell models. The literature discussion of …
Screened hybrid density functionals for solid-state chemistry and physics
Density functional theory incorporating hybrid exchange–correlation functionals has been
extraordinarily successful in providing accurate, computationally tractable treatments of …
extraordinarily successful in providing accurate, computationally tractable treatments of …