Related papers: Customizing PBE Exchange-Correlation functionals: …
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened…
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard corrections to treat strongly correlated…
The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactory qualitative description of defect properties, including…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…