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Electronic structure and chemical bonding properties of UO2F2 from first principles

Author:
Samir F. Matar  


Journal:
Solid State Sciences


Issue Date:
2009


Abstract(summary):

Band theoretical results are presented on UO 2F 2 equi-oxyfluoride based on computation methods within the density functional theory. From pseudo-potential projector augmented wave PP-PAW calculations the equation of state is obtained with equilibrium properties in agreement with experiment. For isotropic volume change a bulk modulus of B 0 = 150 GPa indicates a relatively soft material but anisotropic compression along the c-axis leads to excessive hardness. Scalar-relativistic all-electron calculations detailing the band structure point to little dispersion of the bands with a large band gap of ~3.2 eV. It is direct at Gamma and occurs between highest occupied valence band (VB) [U(f z3)-O(p)] and lowest unoccupied conduction band [U(f x,y)]. Analyses of the density of states (PDOS) and chemical bonding properties show that the VB lower part is dominated by U(d)-F(p) bonding while the VB upper part comprises U(f)-O(p) strong covalent interactions. These results provide a band structure illustration of the complex uranyl cation UO 22+. [All rights reserved Elsevier].


Page:
1380-1385


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