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Cited by 1,914

The DOI matches its Crossref record; 20 of the 20 references it cites were found in a registry or an index.

Ab initio calculation of phonon dispersions in semiconductors

Giannozzi, Paolo, de Gironcoli, Stefano, Pavone, Pasquale, Baroni, Stefano·1991·Physical Review B
DOI 10.1103/physrevb.43.7231
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Abstract

The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon dispersions for the elemental semiconductors Si and Ge, and for the III-V semiconductor compounds GaAs, AlAs, GaSb, and AlSb. Our results are in excellent agreement with experiments where available, and provide predictions where they are not. As a byproduct, we obtain real-space interatomic force constants for these materials, which are useful both for interpolating the dynamical matrices through the Brillouin zone, and as ingredients of approximate calculations for mixed systems such as alloys and microstructures. The possibility of studying these systems using the force constants of the pure materials relies on the so-called mass approximation, B i.e., on neglecting the dependence of the force constants upon composition. The accuracy of such an approximation is tested and found to be very good for cationic intermixing in binary semiconductors, while it is less so for anionic substitutions. The situation is intermediate in the case of elemental semiconductors.

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Metadata

Authors
Giannozzi, P., de Gironcoli, S., Pavone, P., & Baroni, S.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
1991-03-15
Volume
43
Issue
9
Pages
7231-7242
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
DOI
10.1103/physrevb.43.7231
OpenAlex
W2315843238
Cited by
1,914
References
20
FWCI
17.82
Type
journal article
Language
en
Open access
closed

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