The stability, electronic, mechanical and thermal properties of three novel superhard carbon crystals
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109758
Abstract: Abstract Three novel orthorhombic carbon crystals were designed and their stability, sound velocities, thermal conductivity and dynamically and mechanical properties were investigated. Density functional theory calculations show that the three carbon crystals are energetically stable… read more here.
Keywords: carbon; electronic mechanical; three novel; stability electronic ... See more keywords
Stability, electronic-magnetic, dynamical and optical properties of the Mn₃P alloy based on the D0₃-Type
Sign Up to like & getrecommendations! Published in 2021 at "Optik"
DOI: 10.1016/j.ijleo.2020.165948
Abstract: Abstract We performed theoretical calculations of the Mn3P alloy based on the D0₃-type. Regarding the electronic and magnetic properties, the compound appears to be a half-metallic (HM) ferrimagnet consisting of an energy gap equal 0.30 eV… read more here.
Keywords: based type; magnetic dynamical; alloy based; electronic magnetic ... See more keywords
Stability, electronic and mechanical properties of superhard materials formed by 4+6+8 membered rings of carbon
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2019.06.043
Abstract: Abstract In order to study the relationship between structures and properties, a series of 4 + 6+8 carbon allotropes including oC24, oC32, oC40 and oC48 are designed by inserting eight-atom fragments between the four- and eight-membered rings… read more here.
Keywords: oc40 oc48; rings carbon; membered rings; stability electronic ... See more keywords
Stability and electronic properties of edge functionalized silicene quantum dots: A first principles study
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2018.07.022
Abstract: Abstract The stability and electronic properties of hexagonal and triangular silicene quantum dots are investigated under the effect of edge passivation by different elements and molecular groups. The structures experience a considerable alternation in shape… read more here.
Keywords: stability electronic; quantum dots; silicene quantum; electronic properties ... See more keywords
Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
Sign Up to like & getrecommendations! Published in 2020 at "Results in Physics"
DOI: 10.1016/j.rinp.2020.103282
Abstract: Abstract We theoretically investigate structural stability, electronic and thermal characteristic of boron and nitrogen codoped monolayer graphene using density functional theory and Boltzmann transport equation. Three types of BN dimers, ortho, meta, and para dimers,… read more here.
Keywords: stability electronic; electronic thermal; monolayer graphene; doping ratio ... See more keywords
Computational Approach To Reveal the Structural Stability and Electronic Properties of Lithiated M/CNT (M = Si, Ge) Nanocomposites as Anodes for Lithium-Ion Batteries
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.8b03433
Abstract: This work is motivated to explore the structural stability and electronic and electrochemical properties of nanocomposites of M4Lin (M = Si and Ge)–carbon nanotube (CNT) by employing first-principles density functional theory calculations. By analyzing the… read more here.
Keywords: approach reveal; computational approach; cnt; stability electronic ... See more keywords
Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures.
Sign Up to like & getrecommendations! Published in 2017 at "Nanoscale"
DOI: 10.1039/c6nr08810d
Abstract: Combining the screening by first-principles calculations and Born-Oppenheimer molecular dynamics simulations, we fully reconsider phosphorene oxidation and the formation of low-dimensional phosphorus oxides (PxOy). It is found that the previously reported 2-dimensional PxOy (2d-PxOy) structures… read more here.
Keywords: pxoy structures; pxoy; properties phosphorene; phosphorene oxides ... See more keywords
Stability and electronic structure of hydrogen vacancies in ADP: hybrid DFT with vdW correction
Sign Up to like & getrecommendations! Published in 2018 at "RSC Advances"
DOI: 10.1039/c7ra13212c
Abstract: The formation energies, charge transition levels, and electronic structures of positively charged, neutral, and negatively charged hydrogen vacancies in the NH4H2PO4 (ADP) crystal are investigated in the framework of density functional theory with local and… read more here.
Keywords: vdw; hydrogen vacancies; vacancies adp; hydrogen ... See more keywords