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作者信息

Saad Saoud Fatma, Claude Plenet Jean, Henini Mohamed

机构信息

Department of Physics, Faculty of Sciences, C. University of Bordj Bou-Arreridj, (LMSE), Algeria.

出版信息

Physica B Condens Matter. 2012 Mar 15;407(6):1008-1013. doi: 10.1016/j.physb.2011.12.129.

Abstract

The structural, electronic and vibrational properties of InN under pressures up to 20 GPa have been investigated using the pseudo-potential plane wave method (PP-PW). The generalized-gradient approximation (GGA) in the frame of density functional theory (DFT) approach has been adopted. It is found that the transition from wurtzite (B4) to rocksalt (B1) phase occurs at a pressure of approximately 12.7 GPa. In addition, a change from a direct to an indirect band gap is observed. The mechanism of these changes is discussed. The phonon frequencies and densities of states (DOS) are derived using the linear response approach and density functional perturbation theory (DFPT). The properties of phonons are described by the harmonic approximation method. Our results show that phonons play an important role in the mechanism of phase transition and in the instability of B4 (wurtzite) just before the pressure of transition. At zero pressure our data agree well with recently reported experimental results.

摘要

利用赝势平面波方法(PP-PW)研究了InN在高达20 GPa压力下的结构、电子和振动特性。采用了密度泛函理论(DFT)框架下的广义梯度近似(GGA)。研究发现,纤锌矿(B4)到岩盐(B1)相的转变发生在约12.7 GPa的压力下。此外,还观察到从直接带隙到间接带隙的变化。讨论了这些变化的机制。使用线性响应方法和密度泛函微扰理论(DFPT)推导了声子频率和态密度(DOS)。声子的性质采用谐波近似方法描述。我们的结果表明,声子在相变机制以及转变压力之前B4(纤锌矿)的不稳定性中起着重要作用。在零压力下,我们的数据与最近报道的实验结果吻合良好。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1774/3299643/c23ccd1720f4/gr1.jpg

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