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首页> 外文期刊>Physica, B. Condensed Matter >Structural, electronic and optical properties of high pressure stable phases of ZnTe
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Structural, electronic and optical properties of high pressure stable phases of ZnTe

机译：ZnTe高压稳定相的结构，电子和光学性质

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摘要

We have performed full potential linear augmented plane wave calculations to investigate the pressure induced phase transition in ZnTe. Total energies of three phases (zinc-blende, cinnabar and Cmcm) are calculated using density functional theory formalism under generalized gradient approximation and Engel-Vosko generalized gradient approximation for the exchange correlation potential approximation. The pressure stability corresponding to zinc-blende, cinnabar and Cmcm phases of ZnTe are computed. We find that cinnabar phase could be formed as a metastable phase by releasing pressure from the high pressure Cmcm phase. The obtained structural, electronic and optical results are compared with previous calculations and available experimental data. Overall good agreement is found.
机译：我们已经进行了全势线性增强平面波计算，以研究ZnTe中压力引起的相变。在广义梯度近似下和Engel-Vosko广义梯度近似下，通过交换泛函势势近似，使用密度泛函理论形式来计算三相（锌共混物，朱砂和Cmcm）的总能量。计算了与ZnTe共混相，朱砂相和Cmcm相对应的压力稳定性。我们发现朱砂相可以通过释放高压Cmcm相中的压力而形成为亚稳相。将获得的结构，电子和光学结果与先前的计算和可用的实验数据进行比较。发现总体良好的协议。

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