论文标题
Wurtzite（AL，SC）N的电声性能的第一原理计算
First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N
论文作者
论文摘要
我们研究了基于密度功能理论的第一原理计算，研究了氮化液晶体的电声性能Al $ _ {1-x} $ sc $ _x $ N具有亚稳态的Wurtzite结构。我们提取与电声设备设计相关的材料属性数据，即弹性和压电常数的完整张量。构建和分析了各种SC浓度的原子模型$ 0 \ le x \ le50 $％。通过拟合从不同无序原子构型的平均程序获得的数据来提取材料特性对扫描浓度的功能依赖性。我们对观察到的弹性软化和压电反应的异常增加作为SC含量的功能，以键长度和键角的特定分析来解释。
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material property data relevant for electroacoustic device design, namely the full tensors of elastic and piezoelectric constants. Atomistic models were constructed and analyzed for a variety of Sc concentrations $0\le x\le50$ %. The functional dependence of the material properties on the scandium concentration was extracted by fitting the data obtained from an averaging procedure for different disordered atomic configurations. We give an explanation of the observed elastic softening and the extraordinary increase in piezoelectric response as function of Sc content in terms of an element specific analysis of bond lengths and bond angles.
