From the 1 of 156 linked papers with an AI index.
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156 papers
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
Merlin Méheut, Michele Lazzeri, Etienne Balan +1
Isotopic fractionation factors for oxygen and silicon in selected silicates (quartz, enstatite, forsterite, lizardite, kaolinite) have been calculated using first-principles method…
Giant piezoelectricity driven by Thouless pump in conjugated polymers
Stefano Paolo Villani, Marco Campetella, Paolo Barone +1
Piezoelectricity of organic polymers has attracted increasing interest because of several advantages they exhibit over traditional inorganic ceramics. While most organic piezoelect…
Electronic structure and lattice dynamics of 1T-VSe: origin of the 3D-CDW
Josu Diego, D. Subires, A. H. Said +21
In order to characterize in detail the charge density wave (CDW) transition of 1-VSe, its electronic structure and lattice dynamics are comprehensively studied by means of x…
EPIq : an open-source software for the calculation of electron-phonon interaction related properties
Giovanni Marini, Guglielmo Marchese, Gianni Profeta +5
EPIq (Electron-Phonon wannier Interpolation over k and q-points) is an open-source software for the calculation of electron-phonon interaction related properties from first princip…
Large impact of phonon lineshapes on the superconductivity of solid hydrogen
Đorđe Dangić, Lorenzo Monacelli, Raffaello Bianco +2
Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon qua…
Excitonic effects in energy loss spectra of freestanding graphene
Alberto Guandalini, Ryosuke Senga, Yung-Chang Lin +8
In this work we perform electron energy-loss spectroscopy (EELS) of freestanding graphene with high energy and momentum resolution to disentangle the quasielastic scattering from t…