Vibrational Properties of Pristine and Lithium‐Intercalated Black Phosphorous under High‐Pressure
Sign Up to like & getrecommendations! Published in 2021 at "Annalen der Physik"
DOI: 10.1002/andp.202100187
Abstract: Structural evolution of Li‐intercalated and pristine black phosphorous (BP) under high‐pressure (up to ≈8 GPa) is studied using in situ Raman spectroscopy. Even though both materials show a monotonic blueshift of the out‐of‐plane vibrational mode… read more here.
Keywords: vibrational properties; black phosphorous; pressure; phosphorous high ... See more keywords
Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04397-2
Abstract: Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy… read more here.
Keywords: structural elastic; electronic vibrational; properties mrh2o4; elastic electronic ... See more keywords
Characterization of the electronic and vibrational properties of ZnxCd1−xSySe1−y (y = 0.25, 0.75) mixed crystals by a first-principles method
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Science"
DOI: 10.1007/s10853-018-2875-2
Abstract: AbstractFirst-principles calculations are launched to characterize the electronic, thermodynamic and vibrational properties of the ZnxCd1−xS0.25Se0.75 and ZnxCd1−xS0.75Se0.25 mixed crystals (x = 0.0, 0.25, 0.50, 0.75 and 1.0). The equilibrium lattice constants and bulk moduli are deduced for… read more here.
Keywords: electronic vibrational; properties znxcd1; mixed crystals; znxcd1 xsyse1 ... See more keywords
Changes in vibrational properties of compression wood in conifer due to hygrothermal treatment and their relationship with hygrothermal recovery strain
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Science"
DOI: 10.1007/s10853-018-3082-x
Abstract: To clarify the mechanism of irreversible dimensional changes due to the hygrothermal treatment of green wood, i.e., the hygrothermal recovery (HTR), the changes in vibrational properties of compression wood and normal wood were measured after… read more here.
Keywords: treatment; changes vibrational; relationship; wood ... See more keywords
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-017-5600-z
Abstract: The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO3-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected… read more here.
Keywords: interlanthanide perovskite; elastic vibrational; investigation electronic; properties interlanthanide ... See more keywords
Orthorhombic CsPbI3 perovskites: Thickness-dependent structural, optical and vibrational properties
Sign Up to like & getrecommendations! Published in 2020 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00453
Abstract: Abstract Cesium lead halide perovskites have been subject to intense investigation, mostly because of their potential to be used in optoelectronic device applications. However, regarding the need for nanoscale materials in forthcoming nanotechnology applications, understanding… read more here.
Keywords: properties orthorhombic; vibrational properties; cspbi3 perovskites; orthorhombic cspbi3 ... See more keywords
Multireference configuration interaction study of ground and low-lying excited states of BrO radical
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.03.037
Abstract: Abstract This work explored the spectroscopic parameters and vibrational properties of 12 states of BrO radical. The 12 states were X 2 Π, A 2 Π, 1 2 Δ, 1 2 Σ + , 1… read more here.
Keywords: states bro; parameters vibrational; spectroscopic parameters; bro radical ... See more keywords
A combined theoretical and experimental investigation of the electronic and vibrational properties of red lead pigment
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cultural Heritage"
DOI: 10.1016/j.culher.2020.04.014
Abstract: Abstract The electronic and vibrational properties of red lead pigment, the mixed valence lead oxide compound Pb3O4, known as minium, have been studied by means of first principle calculations based on Density Functional Theory (DFT)… read more here.
Keywords: properties red; theoretical experimental; electronic vibrational; red lead ... See more keywords
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene.
Sign Up to like & getrecommendations! Published in 2021 at "Food chemistry"
DOI: 10.1016/j.foodchem.2021.130880
Abstract: Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent… read more here.
Keywords: vibrational properties; basis; structure; structure vibrational ... See more keywords
Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study
Sign Up to like & getrecommendations! Published in 2020 at "Optik"
DOI: 10.1016/j.ijleo.2019.163674
Abstract: Abstract Reactions at the molecular and nanoscale for the formation of ZnCdS wurtzoids are calculated and compared to the experiment. The related electronic and vibrational properties that relate to the variation of the compound constituents… read more here.
Keywords: effects formation; electronic vibrational; formation; formation energies ... See more keywords
Optical vibrational properties of Bi2-Ca Sn2O7-/2 ceramics
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.01.375
Abstract: Abstract Bi2-xCaxSn2O7-x/2 ceramics were synthesized by solid-state reactions and sintered at 1050 °C. Raman and infrared spectroscopies were used to investigate the optical vibrational properties of pure Bi2Sn2O7 ceramics, as well as to understand the influence… read more here.
Keywords: optical vibrational; spectroscopy; bi2 xcaxsn2o7; properties bi2 ... See more keywords