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<p>In the presented work, the mechanical, structural, and thermal properties regarding InAs in the zinc-blende structure have been investigated under pressure, which was increased from 0 to 50 GPa combined with large unit cell method at (8, 16, 54, and 64) atoms. First-principles calculations have been conducted within density functional frame, with the use of GGA. The mechanical characteristics, elastic constants, bulk modules (<i>B</i>), Young’s modulus (<i>E</i>), and Poisson’s ratio (<i>υ</i>) of InAs have also been calculated, and the results show mechanical variation with a ratio increase. However, it is believed that GGA techniques have a propensity to underestimate the band gap energy in semiconductors. Using a methodical method, it was discovered that this alloy possesses positive Cauchy pressure and a <i>B</i>/<i>G</i> ratio of 2.46, which classifies InAs as ductile. Consequently, InAs-grounded experimental and theoretical research could utilize our results as a future reference.</p> Graphical abstract <p></p>

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Pressure-induced structural, mechanical, and thermal properties of InAs nanocrystals via DFT simulation

  • 期刊论文

  • 发表日期：

    2025年3月6日

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  • Hamid A. Fayyadh

摘要

In the presented work, the mechanical, structural, and thermal properties regarding InAs in the zinc-blende structure have been investigated under pressure, which was increased from 0 to 50 GPa combined with large unit cell method at (8, 16, 54, and 64) atoms. First-principles calculations have been conducted within density functional frame, with the use of GGA. The mechanical characteristics, elastic constants, bulk modules (B), Young’s modulus (E), and Poisson’s ratio (υ) of InAs have also been calculated, and the results show mechanical variation with a ratio increase. However, it is believed that GGA techniques have a propensity to underestimate the band gap energy in semiconductors. Using a methodical method, it was discovered that this alloy possesses positive Cauchy pressure and a B/G ratio of 2.46, which classifies InAs as ductile. Consequently, InAs-grounded experimental and theoretical research could utilize our results as a future reference.

Graphical abstract