Phonon dispersion and Raman scattering in hexagonal GaN and AlN

Davydov, V. Yu.; Kitaev, Yu. É.; Goncharuk, I. N.; Смирнов, А. Н.; Graul, J.; Semchinova, O.; Uffmann, D.; Smirnov, M. B.; Mirgorodsky, A.P.; Ėvarestov, R. A.

doi:10.1103/physrevb.58.12899

Cited by 777 publications

(373 citation statements)

References 22 publications

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“…The most pronounced features of the sideband could successfully be assigned to phonon modes of the host crystal and local vibrational modes (LVM) [11][12][13][14]. A strong coupling of the Fe 3+ center on only E 2 phonon modes as well as on A1 and E LVMs was identified.…”

Section: Figure 1 Presents Pl Spectra Of the Internal Fementioning

confidence: 75%

Fe-Centers in GaN as Candidates for Spintronics Applications

et al. 2005

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Section: Figure 1 Presents Pl Spectra Of the Internal Fementioning

confidence: 75%

Fe-Centers in GaN as Candidates for Spintronics Applications

et al. 2005

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“…One extra peak seen at 260 cm −1 is attributed to the zone-boundary phonon activated by the surface disorders and finite-size effect [22]. Another peak at 420 cm −1 is attributed to the overtones of transverse acoustic phonons [23,24]. The Raman mode at 300 cm −1 is ascribed to the cation vacancy (Ga vacancy), a host-lattice atom [25,26].…”

Section: Resultsmentioning

confidence: 99%

Ga-vacancy-induced room-temperature ferromagnetic and adjusted-band-gap behaviors in GaN nanoparticles

et al. 2013

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Room-temperature ferromagnetism has been found in Ga-deficient GaN grown using the direct reaction of Ga 2 O 3 powder with NH 3 gas. The observed magnetism in GaN induced by Ga vacancies is investigated both experimentally and theoretically. First-principles calculations reveal that the spontaneous spin polarization is created by the 3.0 μ B local moment for GaN and magnetism originates from the polarization of the unpaired 2 p electrons of N surrounding the Ga vacancy. At the same time, the band gap can be also adjusted by changing the Ga-vacancy concentration.

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“…[30]. Phonon density of states and phonon dispersion curves determined using linear response phonon calculation with the phonon sum rule are shown here ( Fig.…”

Section: Phonon Dispersionmentioning

confidence: 99%

Vibrational spectra and phonon dispersion analysis of a single-walled zigzag carbon nanotube: A first principles study

Sharma

Jaggi

2016

Can. J. Phys.

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This paper reports a vibrational spectroscopic study on a zigzag single-walled carbon nanotube (SWCNT) using the first-principles method based on density functional theory (DFT). The most suitable exchange correlation functional for DFT analysis was determined by comparing the predicted value of band gap of the SWCNT under study with the experimental value reported in the literature. General gradient approximation functional in combination with revised Perdew–Burke–Ernzerh sub-functional was found to give the best results. Using this optimum combination, phonon density of states and phonon dispersion curves have been determined. The analysis of results obtained focuses on symmetry considerations, group theory analysis, segregation of Raman active and infrared (IR) active vibrational modes and interpretation of the Raman and IR spectra obtained. The earlier approaches to the problem rely upon the zone folding technique and force constant models in which structural relaxation factor is not taken care of. An ab initio approach has been adopted by the authors in this work, which is advantageous as it neither depends on some predefined parameter nor does it ignore the structural relaxation factor. Analysis of the Raman spectrum reveals some additional peaks other than the commonly known radial breathing mode, D, G, and G′ bands in the SWCNT spectra, which have been recently reported to be observed experimentally also. Similarly, the theoretically developed IR spectrum for the simulated SWCNT is also in agreement with experimental observations. The methodology presented thus provides a very useful and novel simulation route to predict the vibrational modes, Raman spectra, and IR spectra of SWCNTs theoretically.

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Phonon dispersion and Raman scattering in hexagonal GaN and AlN

Cited by 777 publications

References 22 publications

Fe-Centers in GaN as Candidates for Spintronics Applications

Fe-Centers in GaN as Candidates for Spintronics Applications

Ga-vacancy-induced room-temperature ferromagnetic and adjusted-band-gap behaviors in GaN nanoparticles

Vibrational spectra and phonon dispersion analysis of a single-walled zigzag carbon nanotube: A first principles study

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