Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 386

The DOI matches its Crossref record; 33 of the 33 references it cites were found in a registry or an index.

Ab initio static dielectric matrices from the density-functional approach. I. Formulation and application to semiconductors and insulators

Hybertsen, Mark S., Louie, Steven G.·1987·Physical Review B
DOI 10.1103/physrevb.35.5585
Open this paper in CoChat — free account

Abstract

As a ground-state expectation value, the static dielectric response function can be obtained exactly within the density-functional approach. This approach is developed in the present paper within the local-density approximation. The ab initio pseudopotential method is used, extending the techniques that give excellent structural properties to the calculation of dielectric response functions. In particular, the full dielectric matrix is calculated, and so complete information about local fields is obtained. In contrast to recently proposed direct methods for obtaining the dielectric response matrices, the present approach is based on the usual perturbation formulation for the independent-particle polarizability. The results agree well with results obtained with use of direct methods. The advantage of the perturbative approach is that it allows calculation of the response matrices on a systematic grid of points in the Brillouin zone without significant extra computation or loss of accuracy for points of low symmetry. The response matrices for such a grid are required to describe the response to arbitrary perturbations, e.g., a local change in the potential due to an impurity or defect. The role of exchange and correlation is carefully developed and the relation of the response functions calculated within the density-functional approach to the usual random-phase approximation is illustrated. Results from first principles for the full static dielectric matrices are given for a series of semiconductors and insulators: diamond, Si, Ge, and LiCl. Comparison is made to previous results based on empirical potentials. The importance of local fields is illustrated for the macroscopic dielectric function and by using the concept of the dielectric band structure. Sufficient details of the method and results are included to serve as a reference for development of the dielectric matrix as a tool to be used in other applications. In particular, the additional terms in the long-wavelength dielectric matrix due to nonlocal terms in the ionic pseudopotential are presented.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1103/physrevb.35.5585

Cites

33 of 33 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Cited by

See all 386

Metadata

Authors
Hybertsen, M. S., & Louie, S. G.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
1987-04-15
Volume
35
Issue
11
Pages
5585-5601
ISSN
0163-1829 (ISSN-L)
DOI
10.1103/physrevb.35.5585
OpenAlex
W2084421514
Cited by
386
References
33
FWCI
6.95
Type
journal article
Language
en
Open access
closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.