Departament de Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, E-08028 Barcelona, Spain.
Phys Rev Lett. 2010 Apr 30;104(17):175503. doi: 10.1103/PhysRevLett.104.175503.
For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low- density polymorphs is not due to significant structural or energetic limitations. Using databases of periodic networks as sources of novel crystal structures, followed by ab initio energy minimization, we predict a dense spectrum of low-density low-energy polymorphs. The diverse range of materials considered indicates that this is likely to be a general phenomenon.
对于大多数无机固体，很少观察到高密度多晶型物和低密度多晶型物。以广泛的四面体配位二元固体（例如 ZnO、GaN）为典型体系，我们表明低密度多晶型物的明显缺乏并非由于结构或能量的显著限制。我们使用周期性网络数据库作为新颖晶体结构的来源，然后进行从头算能量最小化，预测了一系列高密度、低能量的低密度多晶型物。所考虑的材料范围广泛，表明这可能是一种普遍现象。
