We present some applications of a first-principles approach to the study of the vibrational properties of crystals. The ab initio lattice dynamics is studied by means of a perturbative approach to the density-functional theory. The validity of this method is investigated performing the calculation of the phonon frequencies of crystals with different structure and bonding properties. The results obtained are in excellent agreement with the available experimental data.

Ab initio phonon calculations in solids / Pavone, P.; Bauer, R.; Karch, K.; Schutt, O.; Vent, S.; Windl, W.; Strauch, D.; Baroni, S.; De Gironcoli, S.. - In: PHYSICA. B, CONDENSED MATTER. - ISSN 0921-4526. - 219-220:(1996), pp. 439-441. [10.1016/0921-4526(95)00771-7]

Ab initio phonon calculations in solids

Baroni, S.;De Gironcoli, S.
1996-01-01

Abstract

We present some applications of a first-principles approach to the study of the vibrational properties of crystals. The ab initio lattice dynamics is studied by means of a perturbative approach to the density-functional theory. The validity of this method is investigated performing the calculation of the phonon frequencies of crystals with different structure and bonding properties. The results obtained are in excellent agreement with the available experimental data.
1996
219-220
439
441
Pavone, P.; Bauer, R.; Karch, K.; Schutt, O.; Vent, S.; Windl, W.; Strauch, D.; Baroni, S.; De Gironcoli, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16523
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