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Search results for: PHONON CALCULATIONS
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Phonons of (100) and (110) iron surfaces from first-principles calculations
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First-principles calculations for phonons in AgGaX2(X = Se,Te) chalcopyrite crystals
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublicationThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Influence of phonon-phonon coupling on superconducting state in honeycomb-type crystal lattice
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The phonon-mediated superconductivity in sheet
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Mechanism of phenol decomposition on FeCTiO2 and FeTiO2 photocatalysts via photo-Fenton process
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Phonon Mechanism of the Magnetostructural Phase Transition in MnAs
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Phonon mode potential and its contribution to anharmonism
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The Eliashberg study of the electron–phonon superconductivity inYSn3compound
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