Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations

A simple general methodology for obtaining interionic potentials from periodic ab initio calculations is presented, using periodic Hartree-Fock theory as implemented in the program CRYSTAL. To test the approach, two-body potentials are generated for Li2O. Results obtained from our new potential are...

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Detalles Bibliográficos
Autores principales: Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C.
Formato: JOUR
Materias:
C. Ab initio calculations
D. Anharmonicity
D. Lattice dynamics
D. Phase transitions
D. Phonons
Electric potential
Lattice vibrations
Molecular dynamics
Phase transitions
Phonons
Hartree-Fock theory
Lattice statics
Lithium oxide
Superionic behavior
Lithium compounds
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223697_v59_n3_p435_Fracchia
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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