Influence of 4f hybridization on the structural and electronic properties of CeM2Si2(M = Ru, Rh, and Pd)

We present full potential ab initio calculations to study structural and electronic properties of CeM2Si2 with M = Ru, Rh, and Pd. Two kind of calculations are performed: one considering the 4f states as hybridized ones and another simulating Ce systems with nonhybridized 4f states on structural pro...

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Detalles Bibliográficos
Autores principales: Vildosola, V., Llois, A.M., Sereni, J.G.
Formato: JOUR
Materias:
cerium
palladium
rhodium
ruthenium
silicon
transition element
ab initio calculation
article
electronics
energy
hybridization
hydrostatic pressure
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10980121_v69_n12_p_Vildosola
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:We present full potential ab initio calculations to study structural and electronic properties of CeM2Si2 with M = Ru, Rh, and Pd. Two kind of calculations are performed: one considering the 4f states as hybridized ones and another simulating Ce systems with nonhybridized 4f states on structural properties such as equilibrium volume c/a ratio, and bulk modulus and study their evolution together with that of the spin magnetic moment under applied hydrostatic pressure. The results are compared with experimental data. © 2004 The American Physical Society.

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