What question did this study set out to answer?

To develop small-cell structural models called special quasirandom structures that reproduce the local atomic correlations and electronic properties of infinite, substitutionally random alloys.

November 15, 1990Physical review. B, Condensed matter

Electronic properties of random alloys: Special quasirandom structures

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To develop small-cell structural models called special quasirandom structures that reproduce the local atomic correlations and electronic properties of infinite, substitutionally random alloys.
Constructed special quasirandom structures (SQS) consisting of 4 to 16 atoms per periodic cell stacked in nonstandard orientations such as [113], [331], and [115] to mimic radial correlation functions of infinite random configurations.
Applied first-principles calculation techniques to the designed SQS models to evaluate total energy, equilibrium geometry, and electronic structure in semiconductor alloys, comparing the outcomes with experimental data.
SQS configurations with cells as small as N=8 reproduced the leading, physically relevant radial correlation functions of infinite random alloys significantly better than conventional random site-occupation approaches.
Electronic structure, equilibrium geometries, and total energy calculations derived from small-period SQS superlattices yielded accurate representations that agreed closely with experimental semiconductor alloy measurements.

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Implication

Computational modeling demonstrates accurate electronic and structural predictions in semiconductor alloys using small special quasirandom supercells, suggesting efficient simulation of disordered...

Cite This Study

Wei et al. (1990) studied this question.

synapsesocial.com/papers/69dc91a07873f5f05b1335e7 https://doi.org/10.1103/physrevb.42.9622

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Implication

Computational modeling demonstrates accurate electronic and structural predictions in semiconductor alloys using small special quasirandom supercells, suggesting efficient simulation of disordered...

Electronic properties of random alloys: Special quasirandom structures

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Discussion

Implication

Cite This Study

Electronic properties of random alloys: Special quasirandom structures

Key Points

Discussion

Implication

Cite This Study

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