A new structural model for disorder in vaterite from first-principles calculations
作者： Raffaella Demichelis , Paolo Raiteri , Julian D. Gale , Roberto Dovesi
DOI: 10.1039/C1CE05976A
关键词:
摘要: Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first-principles methods. Five stable located, lowest energy one being P3221 symmetry. Since interconversion between these requires only thermal energy, this provides an additional source disorder within structure.
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