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Modeling of the Structural Properties of Hg1–x Cd x Te

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Abstract

Structural properties of Hg1–x Cd x Te are investigated by using first-principles calculations based on density functional theory. An energetically minimized and geometrically optimized model for Hg1–x Cd x Te was formulated. A virtual crystal approximation model for Hg1–x Cd x Te produced a poor fit to experimental lattice parameters and Vegard’s law. However, the virtual crystal approximation model provides reasonably accurate values for the band gap␣energy. An ordered alloy approximation model produced a good fit to Hg1–x Cd x Te lattice parameters and followed Vegard’s law. The ordered alloy approximation also produced a bimodal distribution in Hg-Te and Cd-Te bond lengths in agreement with experimental results.

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  1. U.S. Army RDECOM, CERDEC Night Vision and Electronic Sensors Directorate, Ft. Belvoir, VA, USA

    J.D. Benson & M. Martinka

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  1. J.D. Benson
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  2. M. Martinka
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Correspondence to J.D. Benson.

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Benson, J., Martinka, M. Modeling of the Structural Properties of Hg1–x Cd x Te. J. Electron. Mater. 37, 1166–1170 (2008). https://doi.org/10.1007/s11664-008-0468-6

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