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 study of graphyne-like BN sheet: Electronic structure and optical properties
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.04.006
Abstract: Abstract The stability, electronic and optical properties of α-, β-, γ- and 6,6,12-graphyne-like BN sheets (labeled as BNyne) are systematically investigated by the first-principles calculations based on density functional theory (DFT). The combination of phonon… read more here.
Keywords: study graphyne; first principle; graphyne like; optical properties ... See more keywords
First principle study of strain effect on structural and dehydrogenation properties of complex hydride LiBH4
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.06.068
Abstract: Using the first-principles calculations based on density functional theory (DFT), the structure, stability, thermodynamic and kinetic properties of complex hydride LiBH4 under different biaxial strains have been investigated. The results show that the free strain… read more here.
Keywords: first principle; complex hydride; hydride libh4; libh4 ... See more keywords
First principle study on the Si effect in the Fe-based soft magnetic nano-crystalline alloys
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.09.311
Abstract: Abstract The contributing effects of Si inclusion on the fabrication and performance of the Fe-based amorphous/nano-crystalline alloys were extensively studied with the first principle molecular dynamics simulation method. Si is found to have complicated impact… read more here.
Keywords: first principle; nano crystalline; principle study; crystalline alloys ... See more keywords
First-principle study of structural and electronic properties of V2Se
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2021.102523
Abstract: Abstract First-principles calculation for anti-fluorite type cubic V2Se compound has been performed to study its structural, electronic and magnetic properties using WIEN2k. We used LDA and GGA as exchange-correlation energy functional for our calculation. For… read more here.
Keywords: study structural; principle study; first principle; structural electronic ... See more keywords
White matter hyperintensity shape and location feature analysis on brain MRI; proof of principle study in patients with diabetes
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Reports"
DOI: 10.1038/s41598-018-20084-y
Abstract: Cerebral small vessel disease is a heterogeneous disease in which various underlying etiologies can lead to different types of white matter hyperintensities (WMH). WMH shape features might aid in distinguishing these different types. In this… read more here.
Keywords: wmh; shape; study patients; principle study ... See more keywords
An in vitro proof-of-principle study of sonobactericide
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Reports"
DOI: 10.1038/s41598-018-21648-8
Abstract: Infective endocarditis (IE) is associated with high morbidity and mortality rates. The predominant bacteria causing IE is Staphylococcus aureus (S. aureus), which can bind to existing thrombi on heart valves and generate vegetations (biofilms). In… read more here.
Keywords: infected clots; vitro proof; principle study; study ... See more keywords
Microfluidic 68Ga-labeling: a proof of principle study.
Sign Up to like & getrecommendations! Published in 2018 at "Dalton transactions"
DOI: 10.1039/c8dt00158h
Abstract: Positron emission tomography (PET) as a tool for molecular imaging of cancer has gained huge interest in the last few years. Gallium-68 is a popular PET nuclide due to its favorable characteristics, like advantageous half-life… read more here.
Keywords: microfluidic 68ga; proof principle; principle study; 68ga labeling ... See more keywords
First principle study of half metallic ferromagnetism and transport properties of spinel’s ZnFe2(S/Se)4 for spintronic
Sign Up to like & getrecommendations! Published in 2021 at "Physica Scripta"
DOI: 10.1088/1402-4896/ac246a
Abstract: Half metallic ferromagnetism received remarkable attention due to its immense technological applications in spintronic. In this perspective, thiospinels ZnFe2S/Se4 is addressed by employing density functional theory (DFT) for spintronics and thermoelectric devices. The optimized energy… read more here.
Keywords: half metallic; first principle; principle study; ferromagnetism ... See more keywords
Selective Reduction of Oxygen Functional Groups to Improve the Response Characteristics of Graphene Oxide-Based Formaldehyde Sensor Device: A First Principle Study
Sign Up to like & getrecommendations! Published in 2018 at "IEEE Transactions on Electron Devices"
DOI: 10.1109/ted.2018.2872179
Abstract: This paper presents a density functional theory-based first principle study to investigate the atomic-scale interactions of formaldehyde (H2CO) molecules with different oxygen containing functional groups of graphene oxide to identify which particular functional group possesses… read more here.
Keywords: graphene oxide; first principle; principle study; group ... See more keywords