Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides

We study the thermodynamics, mechanism, and kinetic aspects of the B1-B2 phase transition in alkali halides and alkaline-earth oxides, using both two-body potentials and first-principles periodic Hartree-Fock theory, including a posteriori correlation corrections and self-consistent density function...

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Detalles Bibliográficos
Autores principales: Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C.
Formato: JOUR
Lenguaje:English
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01631829_v57_n18_p11164_Sims
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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