CAJ | 학술논문

采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)平面波超软赝势(PP-PW)方法,计算了闪锌矿型MTe (M=Zn/Mg)的几何结构、弹性性质、电子结构和光学性质.同时采用杂化密度泛函调准了带隙.结果表明,立方相ZnTe和MgTe均为直接带隙半导体材料.所得晶格参数、弹性常数及体模量与实验数据基本吻合.由弹性常数推导出ZnTe、MgTe的德拜温度分别为758、585 K.研究了MTe的复介电函数、折射率、反射率和能量损失系数等光学性质,并基于电子能带结构和态密度对光学性质进行了解释.
채용기우밀도범함이론(DFT)광가하엄의제도근사(GGA)평면파초연안세(PP-PW)방법,계산료섬자광형MTe (M=Zn/Mg)적궤하결구、탄성성질、전자결구화광학성질.동시채용잡화밀도범함조준료대극.결과표명,립방상ZnTe화MgTe균위직접대극반도체재료.소득정격삼수、탄성상수급체모량여실험수거기본문합.유탄성상수추도출ZnTe、MgTe적덕배온도분별위758、585 K.연구료MTe적복개전함수、절사솔、반사솔화능량손실계수등광학성질,병기우전자능대결구화태밀도대광학성질진행료해석.
The structural, elastic, electronic, and optical properties of zinc-blende MTe (M=Zn/Mg) compounds were studied. The ultrasoft pseudopotential plane wave (PP-PW) method, based on density functional theory (DFT) within generalized gradient approximation (GGA), was used. Hybrid density functionals were applied to correct band gaps. Cubic ZnTe and MgTe are both direct band gap semiconductors, and calculated lattice parameters, elastic constants, and bulk moduli agree with previous results. Debye temperatures deduced from elastic constants for ZnTe and MgTe are 758 and 585 K, respectively. The dielectric function, refraction index, reflectivity and energy loss spectra were obtained and analyzed based on electronic band structures and densities of states.