First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes
Sign Up to like & getrecommendations! Published in 2017 at "Annalen der Physik"
DOI: 10.1002/andp.201600152
Abstract: Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi2Te3 and Sb2Te3, which displays novel semiconducting properties. By first-principle calculations, we systematically investigate the electronic… read more here.
Keywords: principle calculations; first principle; optical properties; monolayer arsenene ... See more keywords
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04438-w
Abstract: Designing and understanding the mechanism of non-stoichiometric materials with enhanced properties is challenging, both experimentally and even computationally, due to the large number of chemical spaces and their distributions through the material. In the current… read more here.
Keywords: principle calculations; first principle; materials first; approach ... See more keywords
The First-Principle Study of the Electronic Structure, Ferromagnetic and Thermoelectric Properties of Spinel Alloy FeAl2O4 Using mBJ Functional Approach
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4337-5
Abstract: In this research work, the modified Becke and Johnson potential has been used to realize the actual electronic states and band gap properties of FeAl2O4. Ferromagnetism is illustrated in terms of John-Teller energy and exchange… read more here.
Keywords: first principle; structure ferromagnetic; electronic structure; principle study ... See more keywords
First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Nanoparticle Research"
DOI: 10.1007/s11051-020-05058-4
Abstract: Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver nanoparticle (size range of… read more here.
Keywords: study silver; first principle; nanoparticle interactions; principle study ... See more keywords
First-Principle Computed Structural and Thermodynamic Properties of Cu2ZnSn(SxSe1−x)4 Pentanary Solid Solution
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-019-07496-w
Abstract: This paper is dedicated to the ab initio study of the structural and thermodynamic properties of Cu2ZnSn(SxSe1−x)4 bulk alloys. The calculations are conducted using full-potential linear-augmented-plane-wave plus local-orbital (FP-LAPW + lo) method within the revised generalized gradient… read more here.
Keywords: thermodynamic properties; first principle; properties cu2znsn; cu2znsn sxse1 ... See more keywords
Adsorption mechanism of typical oxygen, sulfur, and chlorine containing VOCs on TiO2 (0 0 1) surface: First principle calculations
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.12.017
Abstract: Abstract The photocatalytic degradation of volatile organic compounds has been gaining much interest in recent years to solve the long-standing problem of indoor air pollution. For this purpose, anatase TiO2 and its derivatives are regarded… read more here.
Keywords: surface; first principle; tio2; adsorption mechanism ... See more keywords
Graphene-like BSi as a promising anode material for Li- and Mg-ion batteries: A first principle study
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.150278
Abstract: Abstract Monolayer BSi has been theoretically predicted as a phonon-mediated superconductor. The structural characteristics make two-dimensional (2D) BSi sheets an attractive anode material for rechargeable batteries as well as graphene. In this paper, the band… read more here.
Keywords: bsi; monolayer bsi; anode material; first principle ... See more keywords
First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals
Sign Up to like & getrecommendations! Published in 2020 at "Catalysis Today"
DOI: 10.1016/j.cattod.2020.07.039
Abstract: Abstract Understanding the hydrogenation of organic compounds in the aqueous phase has always been fundamentally important for improving carbon neutral pathways to fuels and value-added chemicals. In this study, we investigated both thermodynamic and kinetic… read more here.
Keywords: first principle; benzaldehyde; bond formation; principle investigation ... See more keywords
NO2 and H2 sensing properties for urchin-like hexagonal WO3 based on experimental and first-principle investigations
Sign Up to like & getrecommendations! Published in 2019 at "Ceramics International"
DOI: 10.1016/j.ceramint.2018.12.075
Abstract: Abstract An intricate sea-urchin-like hexagonal WO3 nanostructure was synthesized by a facile hydrothermal approach. Sensing properties of the as-fabricated sensor exhibited surpassing response and selectivity for NO2 in comparison of H2 after corroborating the composition,… read more here.
Keywords: sensing properties; microscopy; urchin like; first principle ... See more keywords
Effect of active Ti element on the bonding characteristic of the Ag(111)/α-Al2O3(0001) interface by using first principle calculation
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2019.10.301
Abstract: Abstract The Ti active element is of significant importance in brazing Al2O3 using Ag-based filler metals. In this paper, first-principle calculation was used to study the diffusion and reaction mechanism of Ti element at the… read more here.
Keywords: first principle; principle calculation; al2o3; active element ... See more keywords
Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.
Sign Up to like & getrecommendations! Published in 2018 at "Advances in colloid and interface science"
DOI: 10.1016/j.cis.2018.04.003
Abstract: First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption… read more here.
Keywords: principle calculations; first principle; mineral surfaces; adsorption ... See more keywords