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Titolo:
Phonons and related crystal properties from density-functional perturbation theory
Autore:
Baroni, S; de Gironcoli, S; Dal Corso, A; Giannozzi, P;
Indirizzi:
SISSA, I-34014 Trieste, Italy SISSA Trieste Italy I-34014SISSA, I-34014 Trieste, Italy INFM, I-34014 Trieste, Italy INFM Trieste Italy I-34014INFM, I-34014 Trieste, Italy Princeton Univ, Dept Chem, Princeton, NJ 08544 USA Princeton Univ Princeton NJ USA 08544 Dept Chem, Princeton, NJ 08544 USA Princeton Univ, Princeton Mat Inst, Princeton, NJ 08544 USA Princeton Univ Princeton NJ USA 08544 n Mat Inst, Princeton, NJ 08544 USA
Titolo Testata:
REVIEWS OF MODERN PHYSICS
fascicolo: 2, volume: 73, anno: 2001,
pagine: 515 - 562
SICI:
0034-6861(200104)73:2<515:PARCPF>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO CALCULATION; III-V-SEMICONDUCTORS; LINEAR-RESPONSE CALCULATIONS; BORN EFFECTIVE CHARGES; FIRST-PRINCIPLES DETERMINATION; INTERATOMIC FORCE-CONSTANTS; GENERALIZED GRADIENT APPROXIMATION; LATTICE-DYNAMICAL PROPERTIES; NORM-CONSERVING PSEUDOPOTENTIALS; RANGE COULOMB INTERACTION;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
269
Recensione:
Indirizzi per estratti:
Indirizzo: Baroni, S SISSA, I-34014 Trieste, Italy SISSA Trieste Italy I-34014SISSA, I-34014 Trieste, Italy
Citazione:
S. Baroni et al., "Phonons and related crystal properties from density-functional perturbation theory", REV M PHYS, 73(2), 2001, pp. 515-562

Abstract

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis onthe plane-wave pseudopotential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long-wavelength vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature,

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/07/20 alle ore 18:09:58