Shell: A code for lattice dynamics and structure optimisation of ionic crystals

This paper describes Shell, a program which uses lattice statics and quasiharmonic lattice dynamics to calculate analytically the free energy of a crystal, and its derivatives with respect to both internal and external strains, at a given temperature and pressure. These quantities can be used to per...

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Detalles Bibliográficos
Autores principales: Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C.
Formato: JOUR
Materias:
Free energy
Ionic crystals
Lattice dynamics
Optimisation
Quasiharmonic
Shell model
Computational methods
Computer software
Crystal lattices
Crystal structure
Ions
Lattice vibrations
Quasiharmonic lattice dynamics
Software package Shell
Crystalline materials
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00104655_v109_n2-3_p135_Taylor
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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