Related papers: Band Alignment in Quantum Wells from Automatically…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J)…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
We study superconductivity and superfluid weight of the two-dimensional $\alpha$-$\mathcal{T}_3$ lattice with on-site asymmetries, hosting an isolated quasi-flat band with tunable bandwidth via a parameter $\alpha$. Within a mean-field…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…