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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
