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Stability, Electronic Structure, and Phase Diagrams of Novel Inter- Semiconductor Compounds

SOLAR ENERGY RESEARCH INSTITUTE GOLDEN, COLORADO 80401

S.-H. Wei

SOLAR ENERGY RESEARCH INSTITUTE GOLDEN, COLORADO 80401

Alex Zunger

SOLAR ENERGY RESEARCH INSTITUTE GOLDEN, COLORADO 80401

High-technology electronic devices are based on highly specialized core materials that make their operation pos sible : semiconductors. Unfortunately, the range of mate rial properties that make high-technology devices work is extremely narrow, since the sheer number of useful semiconductors is small. Hence, a major challenge has been to predict and develop new, potentially useful semiconductors. We describe here how the use of state- of-the-art techniques in both quantum and statistical mechanics can lead to predictions of new, stable, and ordered semiconductor alloys. A number of laboratories have already grown experimentally these new materials; efforts to characterize their useful material properties are ongoing in the United States, Japan, and Europe. This work describes the theoretical methodologies of our ap proach, and shows how supercomputers make possible the quantum-mechanical architectural analysis of new materials.

International Journal of High Performance Computing Applications, Vol. 5, No. 1, 34-56 (1991)
DOI: 10.1177/109434209100500103


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