Iron (Fe) is the fourth most abundant element in the earth's crust and plays important roles in
both biological and chemical processes. The redox reactivity of various Fe (II) forms has …

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 …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Magnetic topological insulators are narrow-gap semiconductor materials that combine non-
trivial band topology and magnetic order. Unlike their nonmagnetic counterparts, magnetic …

We demonstrate how by taking better account of electron correlations in the 3 d shell of
metal ions in nickel oxide it is possible to improve the description of both electron energy …

A generalization of the local density approximation (LDA) method for systems with strong
Coulomb correlations is described which gives a correct description of the Mott insulators …

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 …

Using density functional theory and Monte Carlo calculations, we study the thickness
dependence of the magnetic and electronic properties of a van der Waals interlayer …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Ten years ago, DM Rowe introduced the bestselling CRC Handbook of Thermoelectrics to
wide acclaim. Since then, increasing environmental concerns, desire for long-life electrical …