In this work, for the first time, a density functional theory (DFT) based detailed theoretical
study has been performed on the comparative effects of Boron (B), Nitrogen (N), and …

In this work, for the first time, the effects of non-metallic Boron (B), Arsenic (As) substitutional
doping as well as co-doping at different lattice positions of monolayer Phosphorene (Ph) …

Diverse Quasiparticle Properties of Emerging Materials: First-Principles Simulations
thoroughly explores the rich and unique quasiparticle properties of emergent materials …

Fundamental Physicochemical Properties of Germanene-related Materials: A Theoretical
Perspective provides a comprehensive review of germanene-related materials to help users …

The significant open issues have been proposed in terms of theoretical, phenomenological,
and experimental analysis. Many low dimensional emerging materials, including 0D, 1D …

In this chapter, certain perspective issues will be proposed in theoretical, phenomenological,
and experimental investigations. Many intermediate crystal structures and electronic/ionic …

Alkali and germanium atoms, which, respectively, belong to group-I and group-IV elements
in a periodic table, play the critical roles in generating a lot of significant condensed-matter …

Fundamental theories cover geometric, magnetic, and optical properties of the battery
materials. Using first-principles simulations, condensed matter systems will be fully …

This book is mainly focused on the theoretical development of the quasiparticle framework
through the delicate calculations and analyses of the VASP results. Certain emergent …

Lithium-sulfur (Li2S) exhibits an unusual lattice symmetry (cubic crystal). The theoretical
framework based on the first-principles calculations is utilized to investigate the essential …