本文采用第一性原理计算了La3Ga5-xSiAlxO14 (LGAS)压电晶体几何结构、能带和态密度.并研究了其在X、Y和Z切型的声表面波速度、机电耦合系数及能流角.当x=0.5时,构建了La3Ga4.5SiAl0.5O14晶体的1×1×2超晶胞结构,发现A1原子替代2d四面体位置的Ga原子时体系总能量最低,体积最小,因此是最稳定的状态.与石英相比,LGAS具有声表面波速度较低、机电耦合系数较大且存在能流角为零的切型等优点.掺Al元素降低了成本但对结构和声表面波特性影响不大.Y切0是较好的切型,可用于制备声表面波器件.
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