A theoretical perspective on strategies for modeling high performance nonlinear optical materials
Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
High-throughput density-functional perturbation theory phonons for inorganic materials
The knowledge of the vibrational properties of a material is of key importance to understand
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …
Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study
The 2D form of the BeO sheet has been successfully prepared (Hui Zhang et al., ACS Nano,
2021, 15, 2497). Motivated by these exciting experimental results on the 2D layered BeO …
2021, 15, 2497). Motivated by these exciting experimental results on the 2D layered BeO …
Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube
The interaction of a formaldehyde molecule with a BeO nanotube was explored by means of
density functional calculations. It was found that formaldehyde prefers to be adsorbed on a …
density functional calculations. It was found that formaldehyde prefers to be adsorbed on a …
Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties
Very recently, the 2D form of BeO monolayer has been successfully fabricated [Hui Zhang et
al., ACS Nano, 2021, 15, 2497]. Motivated by these exciting experimental results on 2D …
al., ACS Nano, 2021, 15, 2497]. Motivated by these exciting experimental results on 2D …
Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages
The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca)
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …
Quasi-particle energies and optical excitations of wurtzite BeO and its nanosheet
M Shahrokhi, C Leonard - Journal of Alloys and Compounds, 2016 - Elsevier
The electronic and optical properties of BeO in wurtzite bulk and sheet structures are
investigated by using ab-initio density functional theory calculations combined with many …
investigated by using ab-initio density functional theory calculations combined with many …
ZnO NPs-modified biochar derived from banana peels for adsorptive removal of methylene blue from water
In this work, biochar (BC) was synthesized from the thermal decomposition of banana peels
and modified by different percentages of ZnO NPs using the wet impregnation method. The …
and modified by different percentages of ZnO NPs using the wet impregnation method. The …
The capability of the pristine and (Sc, Ti) doped Be12O12 nanocluster to detect and adsorb of Mercaptopyridine molecule: A first principle study
M Rezaei-Sameti, SK Abdoli - Journal of Molecular Structure, 2020 - Elsevier
The aims of this study is to investigate the potential and capability of the pristine and (Sc, Ti)
doped beryllium oxide nanocluster (Be12O12) to detect, and adsorb Mercaptopyridine …
doped beryllium oxide nanocluster (Be12O12) to detect, and adsorb Mercaptopyridine …
Electronic and magnetic properties and structural stability of BeO sheet and nanoribbons
The novel electronic and magnetic properties of BeO nanoribbons (BeO NRs) as well as
their stability are investigated through extensive density functional theory calculations …
their stability are investigated through extensive density functional theory calculations …