A review of the basic ideas and techniques of the spectral density-functional theory is
presented. This method is currently used for electronic structure calculations of strongly …

A review of new developments in theoretical and experimental electronic-structure
investigations of half-metallic ferromagnets (HMFs) is presented. Being semiconductors for …

A high-quality Fe3GeTe2 single crystal with good electrical, magnetic, and electromagnetic
wave absorption and shielding properties was prepared in a large quantity (10 g level) by …

We study the normal state electronic structure of the recently discovered infinite-layer
nickelate superconductor, Nd 1− x Sr x NiO 2, using density functional theory plus dynamical …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

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 …

The calculation of the electronic properties of materials is an important task of solid-state
theory, albeit particularly difficult if electronic correlations are strong, eg, in transition metals …

The electronic structure, chemical bonding and mechanical properties of Ln2Zr2O7 (Ln= La,
Pr, Nd, Sm, Eu and Gd) pyrochlore are investigated by local-density approximation of spin …

We propose a dynamical mean-field approach for calculating the electronic structure of
strongly correlated materials from first principles. The scheme combines the GW method with …

We present an approach that combines the local-density approximation (LDA) and the
dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented …