Results 11 to 20 of about 35,127 (280)
AIP Advances, 2020 We studied the role of biaxial compressive strain in laser-induced anharmonicity effects of mono- and bilayer MoS2 grown by chemical vapor deposition.
Kishore K. Madapu, Sandip Dhara
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Molecules, 2022 Contemporary design of new organic non-linear optical (NLO) materials relies to a large extent on the understanding of molecular and electronic structure–property relationships revealed during the years by available computational approaches. The progress
Tomáš Hrivnák +3 more
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Nd pronounced anharmonicity in IR spectra of CaWO4 single crystals [PDF]
Science of Sintering, 2006 CaWO4 and Nd:CaWO4 (0.8 at. % Nd) single crystals were grown from the melt by the Czochralski technique in air. The crystal growth parameters dc and ωc were calculated by equations from the hydrodynamics of the melt, whereas the rate of crystal growth ...
Golubović A. +3 more
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Molecules, 2021 Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K3) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal
Krzysztof B. Beć +4 more
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Materials Research Express, 2022 This study found that polycrystalline AgP _2 shows intrinsic semiconducting electrical conductivity with Hall mobility of 51 cm ^2 V ^−1 s ^−1 , which is as high as that of Mg _2 Si, and lattice thermal conductivity of 1.2 W K ^−1 m ^−1 , which is as low
Masanobu Miyata, Mikio Koyano
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Molecules, 2014 Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered.
Oliver M. D. Lutz +3 more
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Inherent Anharmonicity of Harmonic Solids [PDF]
Research, 2022 Atomic vibrations, in the form of phonons, are foundational in describing the thermal behavior of materials. The possible frequencies of phonons in materials are governed by the complex bonding between atoms, which is physically represented by a spring-mass model that can account for interactions (spring forces) between the atoms (masses).
Matthias T. Agne +2 more
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Structure and Anharmonicity of α- and β-Sb2O3 at Low Temperature
Crystals, 2023 Antimony oxides are important materials for catalysis and flame-retardant applications. The two most common phases, α-Sb2O3 (senarmontite) and β-Sb2O3 (valentinite), have been studied extensively.
Duncan H. Moseley +6 more
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Phonon transport properties of NbCoSb compound
Materials Research Express, 2020 We present a first-principles study of the phonon transport properties of the Half-Heusler NbCoSb compound. The single crystal elastic constants have been calculated using the stress- strain method.
Havva Bogaz Ozisik +3 more
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