掺杂 WO 中的相转变。
Phase transformations upon doping in WO.
机构信息
Materials Department, University of California, Santa Barbara, California 93106-5050, USA.
出版信息
J Chem Phys. 2017 Jun 7;146(21):214504. doi: 10.1063/1.4984581.
Abstract
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.
摘要
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。
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