This Review highlights basic and transition metal conducting and semiconducting oxides.
We discuss their material and electronic properties with an emphasis on the crystal …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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 …

Metal oxides possess exceptional potential as base materials in emerging technologies. In
recent times, significant amount of research works is carried out on these materials to assess …

Semiconductor electronics is commonplace in every household. Semiconductor devices
have enabled economically reasonable fiber-based optical communication, optical storage …

Within the framework of density functional theory and Hedin's GW approximation for single-
particle excitations, we present quasiparticle band structures and densities of states for two …

We present a comparative full-potential study of generalized Kohn-Sham (gKS) schemes
with explicit focus on their suitability as starting point for the solution of the quasiparticle …

Despite an extensive research effort for over 60 years, an understanding of the origins of
conductivity in wide band gap transparent conducting oxide (TCO) semiconductors remains …

We investigated the photoelectric properties of Graphene (Gra)/ZnO, Gra/Silicene (Si) and
ZnO/Gra/Si heterostructures by using density functional calculations. The results show that …

The electronic structures of ZnO were calculated using density functional theory, in which the
electronic interactions are described within the GGA+ U (GGA= generalized gradient …