2011
DOI: 10.1103/physrevb.84.104113
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Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO

Abstract: The structural, electronic, lattice dynamical, optical, thermodynamic, and CO 2 capture properties of monoclinic and triclinic phases of Li 4 SiO 4 are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li 4 SiO … Show more

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Cited by 65 publications
(60 citation statements)
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References 52 publications
(81 reference statements)
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“…By this means, the value of n for the present compound was determined at 1. This means that the optical transitions for the Li 4 SiO 4 are directly allowed, which is in good agreement with the band structure which were calculated by Duan et al 36 …”
Section: A Bulk Propertiessupporting
confidence: 78%
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“…By this means, the value of n for the present compound was determined at 1. This means that the optical transitions for the Li 4 SiO 4 are directly allowed, which is in good agreement with the band structure which were calculated by Duan et al 36 …”
Section: A Bulk Propertiessupporting
confidence: 78%
“…5(a). Our calculated band gap of the perfect Li 4 SiO 4 crystal is 5.42 eV, which is very close to the value of 5.53 eV and 5.24 eV with GGA, 35,36 while it is lower than the experimental value 5.92 eV. When analyzing the thermodynamic transition model induced by the vacancy, we introduce a relative energy modification (∼0.5 eV) for each gap of defect models, which is the difference between the calculated gap of the perfect Li 4 SiO 4 model and the experimental value.…”
Section: Oxygen Vacanciessupporting
confidence: 62%
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“…The Born effective charge tensor of each atom type in the MHCO 3 structures and the macroscopic static dielectric tensor including local field effects of the MHCO 3 crystals were evaluated based on density functional perturbation theory (DFPT) [46][47][48] and were used in phonon calculations to obtain the infrared absorption spectrum and the longitudinal optical-transverse optical (LO-TO) splitting features of the solids [49].…”
Section: Theoretical Methodsmentioning
confidence: 99%
“…One of the biggest challenges in phonon calculations is to determine whether the soft modes are artificial (an artefact of the numerical methods, etc) or genuine that are associated with unstable lattice structures and phase transitions 40,41 . The occurrence of artificial phonon soft modes found in this work should serve as a caution that convergence with respect to supercell size must be checked carefully when using the supercell force-constant method.…”
Section: Phonon Dispersionsmentioning
confidence: 99%