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利用第一性原理计算方法密度泛函理论的局域密度近似计算了纤锌矿氮化铝(AlN)、氮化镓(GaN)、氮化铟(InN)及其合金在双轴应变下的电子有效质量。对于GaN和AlN,张应变使电子有效质量增大而压应变使电子有效质量减少,但却使InN电子有效质量在张应变和压应变下都增大。由于三元合金(AlxGa1-xN,InxGa1-xN和AlxIn1-xN)与GaN异质结的新颖特性,同时计算了三元合金在松弛和应变下电子有效质量的变化趋势。受制于GaN基板的平面应力,外延AlxGa1-xN和AlxIn1-xN电子有效质量将减少,而InxGa1-xN电子有效质量增大,且随着In含量变大而更显著。对铟氮化合物应变下电子有效质量异常的机制也做了讨论。
Using first-principles calculations, the local density of density functional theory is approximated by calculating the biaxial strains of wurtzite aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN) and their alloys Electronic effective mass. For GaN and AlN, the tensile strain increases the electron effective mass and the compressive strain decreases the electron effective mass, but increases the effective mass of InN electrons under both tensile strain and compressive strain. Due to the novel properties of ternary alloys (AlxGa1-xN, InxGa1-xN and AlxIn1-xN) and GaN heterojunction, the changing trend of electron effective mass of ternary alloy under relaxation and strain was calculated. Due to the planar stress of the GaN substrate, the effective mass of the epitaxial AlxGa1-xN and AlxIn1-xN electrons will decrease while the effective mass of the InxGa1-xN electrons will increase, becoming more pronounced as the In content becomes larger. The mechanism of anomalous electrons in the strain of indium nitrogen compounds is also discussed.