Original scientific paper
Equation of state, binding energies, bulk modulus and Grüneisen constants of 3d, 4d and 5d transition metals
J. K. Baria
; Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, India
P. N. Gajjar
; Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, India
A. R. Jani
; Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, India
Abstract
A model pseudopotential, depending on an effective core radius but otherwise parameter-free, is proposed to study the equation of state by incorporating the s-d hybridization effects. A new criterion for the selection of the exchange and correlation effects is also put forward. The equations of state for Cu, Ta, Mo, W and Pt have been studied up to the pressure of 1000 GPa. The binding energy, pressure, bulk modulus and frequency-independent Grüneisen constant as functions of volume for transition metals are calculated. The theoretical results are compared with available experimental results. The successful application to 27 metals has confirmed our formalism.
Keywords
equation of state; binding energy; bulk modulus; frequency-independent Grüneisen constant; pseudopotential
Hrčak ID:
301633
URI
Publication date:
1.3.2003.
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