The chemical bond is always considered from different points of view, depending or on the
chemical and physical aspects to be examined. In both cases, description of the chemical …

Results of first-principles electronic structure calculations on the low-temperature monoclinic
phase of the ferromagnetic perovskite BiMnO3 [Atou et al. J. Solid State Chem. 1999, 145 …

We describe the LDA band structre of YBa2Cu3O7 in the ϵF±2 eV range using orbital
projections and compare with YBa2Cu4O8. Then, the high-energy and chain-related …

We use first-principles density functional theory to calculate the phonon frequencies,
electron localization lengths, Born effective charges, dielectric response, and conventional …

Mott physics is characterized by an interaction-driven metal-to-insulator transition in a
partially filled band. In the resulting insulating state, antiferromagnetic orders of the local …

Half-Heusler compounds XYZ, also called semi-Heusler compounds, crystallize in the C1 b
MgAgAs structure, in the space group. We report a systematic examination of band gaps and …

We present results of all-electron electronic-structure calculations for semiconducting
vanadium pentoxide. The calculations are based on density-functional theory within the …

A Bi-based oxychloride Bi3O4Cl with a layered structure as a novel efficient photocatalyst
was studied in the present paper. The compound synthesized by a solid-state reaction …

In this paper we have applied the full-potential linearized muffin tin orbital method and the
tight-binding linearized muffin tin orbital method to investigate in detail the electronic …

A versatile method for combining density functional theory in the local density approximation
with dynamical mean-field theory (DMFT) is presented. Starting from a general basis …