First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom
Density-functional theory (DFT) calculations with spin-polarized generalized gradient
approximation and Hubbard U correction are carried out to investigate the mechanical …
approximation and Hubbard U correction are carried out to investigate the mechanical …
[HTML][HTML] Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations
The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C 6 N 6)
with embedded Mn atom (Mn–C 6 N 6) is investigated under the influence of external …
with embedded Mn atom (Mn–C 6 N 6) is investigated under the influence of external …
Electronic and electrical properties of two single-layer tetragonal silicon carbides
We studied the electronic, optical, and electrical conductivity properties of the two types of
the single-layer tetragonal silicon carbides (SiC), termed as T1 and T2, by using DFT and …
the single-layer tetragonal silicon carbides (SiC), termed as T1 and T2, by using DFT and …
Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations
We employ first-principles calculations to study the mechanical, geometrical, electronic and
magnetic properties of Fe atom embedded s-triazine () system under the influence of …
magnetic properties of Fe atom embedded s-triazine () system under the influence of …