Calculation of the vibrational spectrum of cubic LiZnAs

Wood, D. M.; Strohmayer, W.

doi:10.1103/physrevb.71.193201

Cited by 18 publications

(7 citation statements)

References 15 publications

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“…Interest in this compound family has been renewed since the prediction of Wood et al [3] and Carlsson et al [4] that LiZnP and LiZnN exhibit semiconducting behavior with a direct-wide energy gap, which makes them very prominent materials for technological applications. This prediction has stimulated many other works [5][6][7][8][9][10][11], and has been confirmed experimentally by Kuriyama and his group [12][13][14][15] and Bacewicz and Ciezek [16,17].…”

Section: Introductionsupporting

confidence: 67%

Calculation of the vibrational properties of LiMgAs

Mellouki

Bennecer²,

Kalarasse³

2009

J. Phys.: Condens. Matter

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We have studied the vibrational properties of the filled tetrahedral semiconductor LiMgAs and its binary analog AlAs by using the plane-wave pseudopotential method within density functional theory. The calculated lattice constants for the studied compounds are in good agreement with previous theoretical and experimental results. The phonon dispersion curves and phonon density of states are calculated by using density functional perturbation theory. The sound speeds in different directions are quantitatively similar in LiMgAs and AlAs. The assignment of the zone center modes to the relative motion of the atoms shows that the lower optic modes are due to the Mg-As pair vibrations, while for the upper ones the Li-Mg pair dominates, which is attributed to the smaller Mg atom mass. The longitudinal interatomic force constant of Mg-As is about 66% higher than that of Li-As, showing the relatively high covalency of the former bond.

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Section: Introductionsupporting

confidence: 67%

Calculation of the vibrational properties of LiMgAs

Mellouki

Bennecer²,

Kalarasse³

2009

J. Phys.: Condens. Matter

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“…The electronic band structure was calculated and investigated by means of the insertion rule [4], and the structural aspect and bonding character have been the subject of many studies [5][6][7][8][9][10][11][12][13]. The vibrational properties of LiZnAs and LiZnP have been studied by Wood and Strohmayer [14]. The elastic [15] and the optical [16] properties have been reported by two of us.…”

Section: Introductionmentioning

confidence: 98%

Pressure effect on the optical properties of the filled tetrahedral semiconductors LiZnX

Kalarasse

Mellouki

Bennecer

et al. 2007

Journal of Physics and Chemistry of Solids

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“…The observed lattice constant of LiZnAs is 5.940 Å, while the theoretical value is 5.77 Å. 7 The heteropolar zincblende materials do not possess inversion symmetry, so that longitudinal-optical ͓LO͑⌫͔͒ and transverse-optical ͓TO͑⌫͔͒ phonons are not degenerate. Therefore, two LO and TO phonons for Li-As and Zn-As pairs in LiZnAs are expected to be observed at k ϳ 0, as seen in an alloy system 6 Ga x Al 1−x As.…”

mentioning

confidence: 96%

Raman scattering from the filled tetrahedral semiconductor LiZnAs

2005

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The bonding character in the filled tetrahedral semiconductor LiZnAs ͑space group, F4−3m͒, which can be naturally interpreted as a zinc-blende-like ͑ZnAs͒ − lattice stoichiometrically filled with He-like Li + interstitials, is studied using a Raman-scattering method. Two longitudinal-optical ͑LO͒ and transverse-optical ͑TO͒ phonons at k ϳ 0 ͑⌫ point͒ for Li-As and Zn-As pairs are observed at 452 and 420 cm −1 and 233 and 204 cm −1 , respectively. The macroscopic transverse effective charge e T * estimated from the separation of the LO and TO branches at k ϳ 0 for Li-As pair is less than that for Zn-As pair, showing the relatively high ionicity of the Li-As bond, whereas the force constant of Zn-As is about 23% higher than that of Li-As, showing the relatively high covalency of Zn-As bond. In comparison with the e T * values of Zn-As bond in LiZnAs and Ga-As bond in GaAs, the covalency of Zn-As bond is comparable with that of Ga-As bond.

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Calculation of the vibrational spectrum of cubic LiZnAs

Cited by 18 publications

References 15 publications

Calculation of the vibrational properties of LiMgAs

Calculation of the vibrational properties of LiMgAs

Pressure effect on the optical properties of the filled tetrahedral semiconductors LiZnX

Raman scattering from the filled tetrahedral semiconductor LiZnAs

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