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   Articles with "lattice dynamics" as a keyword



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Nonequilibrium Lattice Dynamics in Photoexcited 2D Perovskites

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recommendations! Published in 2022 at "Advanced Materials"

DOI: 10.1002/adma.202202709

Abstract: Interplay between structural and photophysical properties of metal halide perovskites is critical to their utility in optoelectronics, but there is limited understanding of lattice response upon photoexcitation. Here, 2D perovskites butylammonium lead iodide, (BA)2PbI4, and… read more here.

Keywords: lead iodide; nonequilibrium lattice; dynamics photoexcited; photoexcited perovskites ... See more keywords
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Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 from ab initio Lattice Dynamics

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recommendations! Published in 2023 at "Advanced Science"

DOI: 10.1002/advs.202205934

Abstract: Using a density functional theory‐based thermal transport model, which includes the effects of temperature (T)‐dependent potential energy surface, lattice thermal expansion, force constant renormalization, and higher‐order quartic phonon scattering processes, it is found that the… read more here.

Keywords: lattice thermal; perovskite lawn3; nitride perovskite; thermal conductivity ... See more keywords
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First-Principles Study of Lattice Dynamics and Thermal Properties of Alkaline-Earth Metal Nitrides CaN, SrN, and BaN

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recommendations! Published in 2017 at "Journal of Superconductivity and Novel Magnetism"

DOI: 10.1007/s10948-017-4007-7

Abstract: We have performed first-principles calculations to investigate the structural, electronic, magnetic, lattice dynamics, and thermodynamic properties of ferromagnetic alkaline earth metal nitrides CaN, SrN, and BaN in the rocksalt structure using the plane-wave pseudopotential approach… read more here.

Keywords: earth metal; lattice dynamics; nitrides srn; metal nitrides ... See more keywords
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Electronic Structure, Lattice Dynamics, and Superconducting Properties of Mercury-Alkaline Earth Metal Compounds: a First-Principles Study

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recommendations! Published in 2019 at "Journal of Superconductivity and Novel Magnetism"

DOI: 10.1007/s10948-019-5124-2

Abstract: The electronic structure, lattice dynamics, and superconducting properties of SrHg and BaHg intermetallic compounds are investigated using plane wave pseudo-potential and linear response methods based on density functional theory. The ground state properties such as… read more here.

Keywords: lattice; structure; structure lattice; lattice dynamics ... See more keywords
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Electronic structure, lattice dynamics, and dielectric properties in cubic perovskite BiMn3Cr4O12 and LaMn3Cr4O12

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recommendations! Published in 2020 at "Chemical Physics"

DOI: 10.1016/j.chemphys.2020.110924

Abstract: Abstract Electronic structure, zone-center lattice dynamics, and dielectric response of cubic AMn3Cr4O12 (A = Bi and La) are studied by using first-principles density functional theory. Although both compounds show apparent Mott-Hubbard insulating character, replacing La with Bi… read more here.

Keywords: bimn3cr4o12; electronic structure; dynamics dielectric; lattice dynamics ... See more keywords
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Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

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recommendations! Published in 2018 at "Chemical Physics Letters"

DOI: 10.1016/j.cplett.2017.10.065

Abstract: Abstract The crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride ( ZrCl 4 ) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4 (cr)… read more here.

Keywords: negative thermal; temperature; expansion; lattice dynamics ... See more keywords
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High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

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recommendations! Published in 2019 at "iScience"

DOI: 10.1016/j.isci.2019.05.036

Abstract: Summary Low lithium-ion migration barriers have recently been associated with low average vibrational frequencies or phonon band centers, further helping identify descriptors for superionic conduction. To further explore this correlation, here we present the computational… read more here.

Keywords: ion conductors; ion; phonon band; lattice dynamics ... See more keywords
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Lattice dynamics and spontaneous magnetodielectric effect in ilmenite CoTiO3

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recommendations! Published in 2020 at "Journal of Alloys and Compounds"

DOI: 10.1016/j.jallcom.2020.157633

Abstract: Abstract Ilmenite-type crystals find a variety of technological applications due to their intriguing physical properties. We present the results of the lattice dynamics studies of honeycomb antiferromagnetic ilmenite COTIO3 single crystal by the complementary polarized… read more here.

Keywords: ilmenite cotio3; magnetodielectric effect; spontaneous magnetodielectric; lattice dynamics ... See more keywords
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Lattice dynamics, elasticity and magnetic abnormality in ordered crystalline alloys Fe 3 Pt at high pressures

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recommendations! Published in 2018 at "Journal of Magnetism and Magnetic Materials"

DOI: 10.1016/j.jmmm.2018.01.008

Abstract: Abstract The ordered crystalline Invar alloy Fe3Pt is in a special magnetic critical state, under which the lattice dynamic stability of the system is extremely sensitive to external pressures. We studied the pressure dependence of… read more here.

Keywords: lattice dynamics; high pressures; structure; crystalline alloys ... See more keywords
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Computational study of lattice dynamics and thermodynamic properties of energetic solid cyanuric triazide

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recommendations! Published in 2021 at "Journal of Physics and Chemistry of Solids"

DOI: 10.1016/j.jpcs.2020.109782

Abstract: Abstract The structural, vibrational and thermodynamic properties of the cyanuric triazide crystal is investigated through density functional theory (DFT) simulations within the dispersion corrected generalized gradient approximation (GGA + G06) by considering the norm conserving… read more here.

Keywords: cyanuric triazide; dynamics thermodynamic; study lattice; thermodynamic properties ... See more keywords
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Lattice dynamics and force constant calculation for the Raman and infra-red wave numbers of cubic bismuth-based pyrochlore compounds

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recommendations! Published in 2018 at "Journal of Molecular Structure"

DOI: 10.1016/j.molstruc.2017.10.067

Abstract: Abstract Lattice dynamics computations utilizing a short-range electrostatic force-field model have been performed for the first time to investigate the fundamental Raman and infra-red wave numbers in some cubic bismuth-based composites, namely, BMN, BZN, BMT… read more here.

Keywords: raman; wave numbers; wave; lattice dynamics ... See more keywords