A first-principles study of NinPdn (n = 1 − 5) clusters
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3327-7
Abstract: A first-principle investigation of structures and properties of NinPdn (n=1-5) clusters is presented. For this study, the linear combination of Gaussian-type orbitals auxiliary density functional theory (LCGTO-ADFT) method has been employed. In order to determine… read more here.
Keywords: study ninpdn; ninpdn clusters; energy; principles study ... See more keywords
First principles study of structural and electronic properties of BNNTs
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-018-1247-0
Abstract: In this article the electronic and structural properties of single-walled boron nitride (BN) nanotubes with a diameter range of 4–22 Å have been investigated using the generalized gradient approximation with both Perdew, Burke and Ernzerhof (PBE)… read more here.
Keywords: gap; band gap; principles study; study structural ... See more keywords
First-Principles Study of the Elastic Properties of Nitrates
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DOI: 10.1007/s11182-017-1023-9
Abstract: Elastic properties of nitrates LiNO3, NaNO3, KNO3 and NH4NO3 are studied from first principles in gradient approximation of the density functional theory by method of linear combination of atomic orbitals using CRYSTAL software complex. Elastic… read more here.
Keywords: study elastic; principles study; elastic properties; properties nitrates ... See more keywords
First-principles study of electronic structure and magnetic properties of SrTi1-xMxO3 (M = Cr, Mn, Fe, Co, or Ni)
Sign Up to like & getrecommendations! Published in 2018 at "Frontiers of Physics"
DOI: 10.1007/s11467-018-0807-x
Abstract: We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO3 doped with a transition metal (TM), namely, Cr, Mn, Fe, Co, or Ni. The calculated… read more here.
Keywords: doped srtio3; principles study; electronic structure; magnetic properties ... See more keywords
First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4
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DOI: 10.1007/s11664-017-5976-9
Abstract: Ternary palladates CdPd3O4 and TlPd3O4 have been studied theoretically using the generalized gradient approximation (GGA), modified Becke–Johnson, and spin–orbit coupling (GGA–SOC) exchange–correlation functionals in the density functional theory (DFT) framework. From the calculated ground-state properties,… read more here.
Keywords: cdpd3o4 tlpd3o4; palladates cdpd3o4; principles study; ternary palladates ... See more keywords
First-Principles Study of the Structure and Properties of Fe3Pd and Fe–Pd–Rh Alloys
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DOI: 10.1007/s40830-020-00268-0
Abstract: In the present work, the structural, magnetic and electronic properties of Rh-doped Fe–Pd alloys were studied by means of the first-principles approach. The calculations of the lattice parameters, formation energy, magnetic moments and total and… read more here.
Keywords: principles study; properties fe3pd; structure; structure properties ... See more keywords
First principles study of the Ag nanoclusters adsorption effect on the photocatalytic properties of AgBr(1 1 0) surface
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DOI: 10.1016/j.apsusc.2018.01.248
Abstract: Abstract The electronic structures and photocatalytic performance of Agn/AgBr(1 1 0)(n = 7–13) are studied using density functional theory (DFT). The adsorption of Agn (n = 7–13) nanoclusters on AgBr(1 1 0) surface induces a new metal-induced gap band (MIGB) located between the… read more here.
Keywords: principles study; surface; first principles; study nanoclusters ... See more keywords
First-principles study on the electronic and optical properties of WS 2 and MoS 2 monolayers
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2017.08.011
Abstract: Abstract This study explores the electronic and optical properties of WS 2 monolayer using first-principle calculations based on density functional theory. Results show that WS 2 monolayer demonstrates large absorption coefficient and photoconductivity and high… read more here.
Keywords: principles study; optical properties; electronic optical; properties mos ... See more keywords
First-principles study on LaYbO3 as the localized f electrons containing system with MBJ–LDA + U approach
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.09.005
Abstract: Abstract The electronic structure of LaYbO 3 was investigated by the full potential linearized augmented plane wave plus local orbital (FLAPW + lo) method with the modified Becke–Johnson potential combined with the local density approximation correlation plus… read more here.
Keywords: localized electrons; system; study laybo3; principles study ... See more keywords
First-principles study of fission product stability and clustering in ThO2
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.05.038
Abstract: Abstract The stability and clustering behavior of fission products (Zr, Mo, Ru, and Rh) in thorium dioxide have been investigated by density functional theory. The calculations were performed considering the possible insertion sites in ThO2,… read more here.
Keywords: study fission; principles study; tho2; stability ... See more keywords
Stability, local structure and electronic properties of borane radicals on the Si(1 0 0) 2 × 1:H surface: A first-principles study
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.08.036
Abstract: Abstract Deposition of a thin B layer via decomposition of B2H6 on Si (PureB process) produces B-Si junctions which exhibit unique electronic and optical properties. Here we present the results of our systematic first-principles study… read more here.
Keywords: principles study; bhn radicals; pureb process; radicals surface ... See more keywords