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...
Guardado en:
Autores principales: | Fracchia, Ricardo Mario, Barrera, Gustavo Daniel |
---|---|
Publicado: |
1998
|
Materias: | |
Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v59_n3_p435_Fracchia http://hdl.handle.net/20.500.12110/paper_00223697_v59_n3_p435_Fracchia |
Aporte de: |
Ejemplares similares
-
Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
por: Fracchia, R.M., et al. -
Phonons and resonances in solids /
por: Di Bartolo, Baldassare
Publicado: (1976) -
Nonequilibrium phase transitions in lattice models /
por: Marro, Joaquín, 1945-
Publicado: (1999) -
Broken discrete symmetries in a frustrated honeycomb antiferromagnet
por: Rosales, Héctor Diego, et al.
Publicado: (2013) -
Soft modes in ferroelectrics and antiferroelectrics /
por: Blinc, R. (Robert)
Publicado: (1974)