论文信息 - Structure and dynamics of the fluorperovskite, RbCaF3

Structure and dynamics of the fluorperovskite, RbCaF3

A rigid‐ion model has been used in conjunction with molecular dynamics calculations to investigate the structure and dynamics of RbCaF3. The effect of cooling the high‐temperature cubic phase has been studied using the constant‐pressure constant‐temperature technique. Below about 150 K we find evidence of transitions to tetragonal and orthorhombic structures. The phase transition, which involves the cooperative rotation of CaF6 octahedra, is shown to be of the classic displacive type.

S. Nosé | M. Klein

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