ELECTRONIC STRUCTURE OF ACTINIDE HYDRIDES
We report self-consistent LMTO, spin polarized LMTO, and RLMTO energy band calculations for ThH-2 and PuH-2 in which the zero temperature equations of state were calculated. For ThH-2 the calculated lattice constant, bulk modulus and cohesive energies are 5.397 ANGSTROEM, 99 GPa and 342 kcal/mole, respectively. For PUH-2 the calculated lattice parameters were 4.74 (LMTO), 4.89ANGSTROEM (RLMTO), and 4.98 ANGSTROEM (spin polarized LMTO) compared with a measured value of 5.395 ANGSTROEM. It is deduced that the 5f electrons in PuH-2 are localized.
Bibliographic Reference: EPTS TOPICAL CONFERENCE ON ELECTRONIC STRUCTURE AND PROPERTIES OF RARE EARTH AND ACTINIDE INTERMETALLICS, ST. POELTEN (AUSTRIA), SEPT. 3-6, 1984 WRITE TO CEC LUXEMBOURG, DG XIII/A2, POB 1907 MENTIONING PAPER E 31842 ORA
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Record Number: 1989123000600 / Last updated on: 1987-01-01
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