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Structural instability and ground state of the U<sub>2</sub>Mo compound

Author:
E.L. Losada  J.E. Garcés  


Journal:
Journal of Nuclear Materials


Issue Date:
2015


Abstract(summary):

Abstract This work reports on the structural instability at T  =  0  ° K of the U 2 Mo compound in the C 11 b structure under the distortion related to the C 66 elastic constant. The electronic properties of U 2 Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C 11 b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D 6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U 2 Mo due to the D 6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U 2 Mo compound is not the assumed C 11 b structure. It is suggested for the ground state a structure with hexagonal symmetry ( P 6 #168), ∼0.1  mRy below the energy of the recently proposed Pmmn structure. Highlights • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U 2 Mo compound.


Page:
638-638


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