论文标题
固体中的经典转弯表面：它们何时发生，这是什么意思？
Classical turning surfaces in solids: When do they occur, and what do they mean?
论文作者
论文摘要
Kohn-Sham电位的经典转向表面，将经典的区域（CAR）与经典的区域（CFRS）分开，为了解分子的许多化学性质提供了一种有用的严格方法。在这里，我们计算几种范式固体的此类表面。我们对平衡几何形状的完美晶体的研究表明，在金属中不存在CFR，在共价半导体中很少见，但在离子和分子晶体中很常见。 CFR可以在金属中出现。在所有材料中，CFR会出现或生长，因为内部距离均匀扩展。具有多个近似密度函数和代码的计算证实了这些行为。经典的传导情况表明，汽车应与金属连接，并在宽间隙绝缘子中断开。这种经典的图像在极端统一距离的极限压缩的范围内得到了证实，在该距离的极端统一压缩中，所有材料在没有CFR的情况下变成金属，以及极端膨胀，在该金属中，所有材料都变成了与原子周围有断开和广泛分离的汽车的绝缘体。
Classical turning surfaces of Kohn-Sham potentials, separating classically-allowed regions (CARs) from classically-forbidden regions (CFRs), provide a useful and rigorous approach to understanding many chemical properties of molecules. Here we calculate such surfaces for several paradigmatic solids. Our study of perfect crystals at equilibrium geometries suggests that CFRs are absent in metals, rare in covalent semiconductors, but common in ionic and molecular crystals. A CFR can appear at a monovacancy in a metal. In all materials, CFRs appear or grow as the internuclear distances are uniformly expanded. Calculations with several approximate density functionals and codes confirm these behaviors. A classical picture of conduction suggests that CARs should be connected in metals, and disconnected in wide-gap insulators. This classical picture is confirmed in the limits of extreme uniform compression of the internuclear distances, where all materials become metals without CFRs, and extreme expansion, where all materials become insulators with disconnected and widely-separated CARs around the atoms.
