We study the lattice dynamics of group IV semiconductors using the fully ab initio extended Hubbard functional. The on-site and intersite Hubbard interactions are determined self-consistently with recently developed pseudohybrid functionals and included in force calculations. We analyze the Pulay forces with the choice of atomic orbital projectors and the force contribution of the on-site and intersite Hubbard terms. The phonon dispersions, Grüneisen parameters, and lattice thermal conductivities of diamond, silicon, and germanium, which are the most representative covalent-bonding semiconductors, are calculated and compared with the results using local, semilocal, and hybrid functionals. The extended Hubbard functional produces increased phonon velocities and lifetimes, and thus lattice thermal conductivities compared to local and semilocal functionals, agreeing with experiments very well. Considering that our computational demand is comparable to simple local functionals, this work thus suggests a way to perform high-throughput electronic and structural calculations with higher accuracy.

中文翻译：

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使用拟杂化泛函扩展哈伯德相互作用的 IV 族半导体晶格动力学的初步研究

我们使用完全从头算方法研究 IV 族半导体的晶格动力学扩展哈伯德函数。现场和现场哈伯德相互作用由最近开发的伪混合功能自洽地确定，并包括在力计算中。我们通过选择原子轨道投影仪以及现场和现场哈伯德项的力贡献来分析普莱力。计算了最具代表性的共价键半导体金刚石、硅和锗的声子色散、Grüneisen 参数和晶格热导率，并与使用局部、半局部和混合泛函的结果进行了比较。与局部和半局部泛函相比，扩展的哈伯德泛函产生了增加的声子速度和寿命，从而产生了晶格热导率，与实验非常吻合。