(1. 中南大學(xué) 物理科學(xué)與技術(shù)學(xué)院，長(zhǎng)沙 410083；
2. 湘南學(xué)院 物理系，郴州 423000；
3. 中南大學(xué) 材料科學(xué)與工程學(xué)院，長(zhǎng)沙 410083)
摘 要: 采用第一性原理贗勢(shì)平面波方法對(duì)閃鋅礦結(jié)構(gòu)AlN、AlP和AlAs的電子結(jié)構(gòu)，介電和彈性性質(zhì)進(jìn)行計(jì)算，結(jié)果表明：基于密度函數(shù)擾動(dòng)理論計(jì)算的這些材料的介電和彈性性質(zhì)與其它第一性原理和分子動(dòng)力學(xué)計(jì)算值一致性較好，但與實(shí)驗(yàn)值之間有一定的差異；晶格參數(shù)的優(yōu)化、贗勢(shì)的選取和交換關(guān)聯(lián)項(xiàng)的選擇都對(duì)計(jì)算結(jié)果有較大影響。根據(jù)計(jì)算的彈性常數(shù)繪制了這些材料特征平面(101)面的彈性模量圖，為這方面材料的力學(xué)研究提供參考。
關(guān)鍵字: 電子結(jié)構(gòu)；玻恩有效電荷；介電張量；彈性常數(shù)
（1. School of Physics Science and Technology, Central South University, Changsha 410083, China;
2. Department of Physics, Xiangnan University, Chenzhou 423000, China;
3. School of Material Science and Engineering, Central South University, Changsha 410083, China）
Abstract:With the pseudopotential plane-wave method of first principle, the electronic structure, dielectric and elastic properties of zinc-blende AlN, AlP and AlAs were studied. The results show that based on the density functional perturbation theory, the calculated results are in good agreement with other ab initio and molecular dynamics calculated values, but have definite difference with the experimental data. The calculated values are affected by lattice constant, selection of pseudopotential and selection of exchange-correlation energy. Based on the calculated elastic constant, the elastic moduli of characteristic plane (101) are figured, which offers reference to mechanical study of these materials afterward.
Key words: electronic structure; Born effective charge; dielectric tensor; elastic constant
