Title of article :
Structural properties and lattice dynamics of RbMnCl3 crystal
Author/Authors :
Vtyurin، نويسنده , , A.N. and Goryainov، نويسنده , , S.V. and Zamkova، نويسنده , , N.G. and Zinenko، نويسنده , , V.I. and Krylov، نويسنده , , A.S. and Krylova، نويسنده , , S.N.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2006
Abstract :
Energies and lattice dynamics of cubic and hexagonal phases of RbMnCl3 crystal have been calculated non-empirically within a modified Gordon–Kim model. At normal pressure the crystal has been demonstrated to have a six-layer hexagonal structure. Above 1.1 GPa RbMnCl3 is found to transform into the cubic phase. Calculated lattice vibrational frequencies are compared with available experimental data.
Keywords :
Perovskite , Soft mode , phase transition , RbMnCl3 , Gordon–Kim model , lattice dynamics
Journal title :
Computational Materials Science
Journal title :
Computational Materials Science
