Materials Department, University of California, Santa Barbara, California 93106-5050, USA.
J Chem Phys. 2017 Jun 7;146(21):214504. doi: 10.1063/1.4984581.
High levels of doping in WO have been experimentally observed to lead to structural transformation towards higher symmetry phases. We explore the structural phase diagram with charge doping through first-principles methods based on hybrid density functional theory, as a function of doping the room-temperature monoclinic phase transitions to the orthorhombic, tetragonal, and finally cubic phase. Based on a decomposition of energies into electronic and strain contributions, we attribute the transformation to a gain in energy resulting from a lowering of the conduction band on an absolute energy scale.
在 WO 中，高浓度掺杂已被实验观察到会导致结构向更高对称性相转变。我们通过基于杂化密度泛函理论的第一性原理方法，探索了电荷掺杂的结构相图，作为室温单斜相到正交相、四方相、最终立方相的转变函数。基于能量分解为电子和应变贡献，我们将转变归因于导带在绝对能量尺度上降低导致的能量增加。
