论文标题
关于W合金岩盐Gete的异常晶格收缩的第一原则调查
First principles investigation on anomalous lattice shrinkage of W alloyed rock salt GeTe
论文作者
论文摘要
根据Vegard定律，较大的半径原子在固体溶液中代替较小的原子会扩大晶格参数。但是，通过第一原理计算，当W取代岩石盐Gete中的GE时，我们观察到了异常的晶格收缩。我们将这种异常合同归因于W和TE之间的更大的电负性差异，而GE和TE之间的电负性差异会导致W-TE键较短，并在W掺杂剂周围明显局部变形。目前的工作将提供有关晶格参数确定的新见解，并对三元固体解决方案的结构特性有更深入的了解。
According to Vegard's law, larger radius atoms substitute for smaller atoms in a solid solution would enlarge the lattice parameters. However, by first-principles calculations, we have observed unusual lattice shrinkage when W replaces Ge in rock salt GeTe. We attribute this anomalous contract to the larger electronegativity difference between W and Te than between Ge and Te, which results in shorter W-Te bonds and pronounced local distortion around W dopants. The present work would provide new insight into the lattice parameter determination and a deeper understanding of the structural properties of ternary solid solutions.
