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Bond lengths around isovalent impurities and in semiconductor solid solutions
Abstract
Using a valence force field, we predict the symmetric lattice distortions around isovalent impurities in 64 semiconductor-impurity systems. For the five systems for which extended x-ray absorption fine-structure (EXAFS) data are available, the results are in excellent agreement with experiment. Our theory also explains quantitatively, without adjustable parameters, the observed bond-length variations in solid solutions ${A}_{1\ensuremath{-}x}{B}_{x}C$ of semiconductor alloys, as well as their excess enthalpies of mixing.
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“The first case is sometimes referred to as the Pauling model, reflecting the view that ionic radii are approximately constant in a given coordination environment. Hence, a particular bond distance (e.g., A–X ) would show essentially no variation across a solid solution and would be the same as the bond distance in the pure A end member (Fig. 1).”
From Structural relaxation in the MnCO 3 -CaCO 3 solid solution: a Mn K -edge EXAFS study (2002) · cites this paper as Martins and Zunger 1984
In the citing paper
“This strain is thought to be the primary contribution to the mixing enthalpy (Martins and Zunger 1984; Carpenter et al. 1999; Geiger 2001).”
From Structural relaxation in the MnCO 3 -CaCO 3 solid solution: a Mn K -edge EXAFS study (2002) · cites this paper as Martins and Zunger 1984
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Self-citation
Metadata
- Authors
- Martins, J. L., & Zunger, A.
- Affiliations
- National Laboratory of the Rockies (US)
- ORCID
- Zunger, Alex
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1984-11-15
- Volume
- 30
- Issue
- 10
- Pages
- 6217-6220
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2057120313
- Cited by
- 435
- References
- 23
- Citations by year
- 2025: 6 · 2024: 4 · 2023: 3 · 2022: 3 · 2021: 6 · 2020: 7 · 2019: 4 · 2018: 4 · 2017: 1 · 2016: 8 · 2015: 8 · 2014: 6 · 2013: 15 · 2012: 8
- FWCI
- 19.15
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical review. B, Condensed matter (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Radiation › X-ray Spectroscopy and Fluorescence Analysis
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Semiconductor materials and interfaces
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- isovalent impurities, bond lengths, lattice distortion, valence force field, semiconductor alloys, solid solutions, EXAFS, excess enthalpy of mixing, doped semiconductors
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 ›
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