Phonons Optiques de CaO, SrO, BaO Au Centre de la Zone de Brillouin à 300 et 17K

Galtier, M.; Montaner, A.; Vidal, G.

doi:10.1016/s0022-3697(72)80304-4

Cited by 62 publications

(20 citation statements)

References 8 publications

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“…With increasing film thickness, the frequency of the heLO phonon approaches the value computed for bulk CaO: we obtained 72.7 meV for 11 ML, 73.3 meV for 21 ML, and 73.9 meV for the bulk with the B3LYP functional. The LO phonon from CaO powder spectra was measured to be 71.30 meV [29], and similar values are obtained from neutron spectroscopy [30]. DFT calculations for bulk CaO employing the local density approximation (LDA) functional give an LO phonon frequency of 70.6 meV calculated at the Г point [31]; the value is slightly smaller that corresponding to experimental energy.…”

Section: Phonon Frequencies Of Freestanding and Mo Supported Cao Fsupporting

confidence: 63%

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

et al. 2017

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Häkkinen, H. (2017). Structure and dynamics of CaO films: A computational study of an effect of external static electric field. Physical Review B, 95 (16) Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness. In this paper, we report a detailed investigation in the frame of the density functional theory of structural and electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon frequencies negligibly depend on the external electric field. A small gradual increase of the energy of CaO phonons upon increase of the film thickness was found to be in line with earlier experimental findings. The effect of Mo support was observed in the systematic decrease of the energy of phonons. The applied electric field showed a minor effect on the structure of CaO films, whereas electronic properties of the oxide were significantly affected. In particular, the band gap of CaO films was found to gradually decrease with the growing intensity of the external electric field, while the effect is a more pronounced for thicker films. Overall, our paper provides innovative insights into the mechanism of electron transport and electronic properties of CaO films that might lead to new potential applications of oxide materials.

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Section: Phonon Frequencies Of Freestanding and Mo Supported Cao Fsupporting

confidence: 63%

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

et al. 2017

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“…Scaling the mid-IR segment, which was taken from a film of 6 m, to match the main band, suggests that the far-IR spectrum was obtained from a film with d ϭ 1.5 m (Hofmeister et al, 2003). Fitting these results with a damped harmonic oscillator model reproduced the TO and LO positions obtained from analysis of single-crystal reflectance data (Jacobson and Nixon, 1968;Galtier et al, 1972).…”

Section: Synthetic Samplesmentioning

confidence: 84%

Spectroscopy and structure of hibonite, grossite, and CaAl2O4: Implications for astronomical environments

Hofmeister¹,

Wopenka²,

Locock

2004

Geochimica et Cosmochimica Acta

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“…Let us suppose that we are able to measure R over the whole spectrum and k in some low-frequency range [ [6]). …”

Section: First Method: Applieatioja Of Equation (Za)mentioning

confidence: 99%

Inversion Methods in Infrared Spectroscopy

Galtier

1974

Physica Status Solidi (b)

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Several relations between the real and imaginary part of an analytic function are derived from causality conditions. These relations are applied to the calculation of the complex index of a crystal from transmission or reflection measurements. It is shown by some examples how it is possible to use at best experimental data.En utilisant la condition de causalit&, plusieurs relations sont Btablies entre la partie rBelle et la partie imaginaire d'une fonction analytique. Ces relations sont appliquhes a u calcul de l'indice complexe d'un cristal it partir des mesures par transmission ou par r& flexion. On montre sup quelques exemples comment on peut tirer le meilleur parti de l'information exphimentale.

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Phonons Optiques de CaO, SrO, BaO Au Centre de la Zone de Brillouin à 300 et 17K

Cited by 62 publications

References 8 publications

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

Spectroscopy and structure of hibonite, grossite, and CaAl2O4: Implications for astronomical environments

Inversion Methods in Infrared Spectroscopy

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