Structural and electronic properties of low-index surfaces of NbAl3 intermetallic with first-principles calculations
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.05.090
Abstract: Abstract The structural, electronic and surface properties of low-index surfaces of tetragonal NbAl 3 have been studied with first-principles plane-wave ultrasoft pseudo-potential method based on density functional theory. The atomic relaxations, surface energies and work… read more here.
Keywords: structural electronic; surface; properties low; index surfaces ... See more keywords
Structural and electronic properties of low-index stoichiometric BiOI surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2017.02.017
Abstract: Abstract As promising photocatalyst driven by visible-light, BiOI has attracted more and more attention in the past years. However, the surface structure and properties of BiOI that is the most important place for the photocatalytic… read more here.
Keywords: bioi; 001 surface; bioi surfaces; surface ... See more keywords
Ab initio simulation of structure and surface energy of low-index surfaces of stoichiometric α-Fe 2 O 3
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2018.01.010
Abstract: Abstract The structure and surface energy of a series of low-index surfaces of stoichiometric α-Fe 2 O 3 (hematite) are investigated using the periodic Hartree–Fock approach with an a posteriori correction of the correlation energy.… read more here.
Keywords: energy; surface; index surfaces; structure surface ... See more keywords
Density-functional study of the La2Zr2O7 low-index surfaces
Sign Up to like & getrecommendations! Published in 2019 at "Surface Science"
DOI: 10.1016/j.susc.2018.04.010
Abstract: Abstract To explain the ability of lanthanum zirconate (La 2 Zr 2 O 7 , LZ) and various doped forms of LZ to function as catalysts, an understanding of LZ surface structures is needed. Accordingly,… read more here.
Keywords: surface; 011 111; density functional; 001 011 ... See more keywords
Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3–I
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b01347
Abstract: Diboron trioxide (B2O3) assumes critical importance as an effective oxidation inhibitor in prominent chemical applications. For instance, it has been extensively used in electrolysis and ceramic/glass technology. Results are presented of accurate quantum mechanical calculations… read more here.
Keywords: stability non; reactivity; index surfaces; structure stability ... See more keywords
Mie Resonances Enabled Subtractive Structural Colors with Low-Index-Contrast Silicon Metasurfaces.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c15333
Abstract: All-dielectric structural colors are attracting increasing attention due to their great potential for various applications in display devices, imaging security certification, optical data storage, and so on. However, it remains a great challenge to achieve… read more here.
Keywords: structural colors; mie resonances; colors low; low index ... See more keywords
Enhanced Fields in Mirror-Backed Low-Index Dielectric Structures
Sign Up to like & getrecommendations! Published in 2019 at "ACS Photonics"
DOI: 10.1021/acsphotonics.9b00931
Abstract: This Letter reports the localization of optical fields in dielectric nanopillar arrays on a metal film. Large-area arrays of tall (>450 nm) polymer pillars were patterned on an optically thick gold... read more here.
Keywords: fields mirror; enhanced fields; mirror backed; backed low ... See more keywords
Numerical investigations of an ultra-compact polarization beam splitter based on augmented low-index guiding and subwavelength grating structures
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Reports"
DOI: 10.1038/s41598-018-35841-2
Abstract: We report the design of an ultra-compact polarization beam splitter with high performance that is based on augmented low-index guiding and subwavelength grating (SWG) structures. The transverse-electric (TE) and transverse-magnetic (TM) modes are confined in… read more here.
Keywords: index; ultra compact; polarization beam; polarization ... See more keywords
Structures and energetics of low-index stoichiometric BiPO4surfaces
Sign Up to like & getrecommendations! Published in 2019 at "CrystEngComm"
DOI: 10.1039/c9ce00810a
Abstract: Four low-index surfaces of monazite BiPO4in the Wulff shape are investigated. read more here.
Keywords: index stoichiometric; low index; structures energetics; stoichiometric bipo4surfaces ... See more keywords
A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
Sign Up to like & getrecommendations! Published in 2022 at "Royal Society Open Science"
DOI: 10.1098/rsos.211516
Abstract: We present a comparative density functional theory investigation of the furfural (Ff) molecule on the low index Ni, Pd and Pt surfaces to understand its geometrical and electronic properties to gain mechanistic insights into the… read more here.
Keywords: molecule low; index surfaces; molecule; low index ... See more keywords
Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.205409
Abstract: Adsorption, interaction, and diffusion of adatoms on surfaces control growth and relaxation of epitaxial nanostructures and nanofilms. Previous reports of key diffusion barriers for Pb diffusion on low-index Pb surfaces are limited in scope and… read more here.
Keywords: diffusion; physics; university; exchange ... See more keywords