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122 results on '"Temmerman, W.M."'

3. First-principles calculations of Pu[O.sub.2±x]. (Reports)

Author

Petit, L., Svane, A., Szotek, Z., and Temmerman, W.M.

Subjects
Science and technology
Abstract

The electronic structure of PuO[2±x] was studied using first-principles quantum mechanics, realized with the self-interaction corrected local spin density method. In the stoichiometric Pu[O.sub.2] compound, Pu occurs in the Pu(IV) oxidation state, corresponding to a localized [f.sup.4] shell. If oxygen is introduced onto the octahedral interstitial site, the nearby Pu atoms turn into Pu(V) ([f.sup.3]) by transferring electrons to the oxygen. Oxygen vacancies cause Pu(III) ([f.sup.5]) to form by taking up electrons released by oxygen, At T = 0, the Pu[O.sub.2] compound is stable with respect to free oxygen, but the delicate energy balance suggests the possible deterioration of the material during long-term storage., Although Pu oxidizes readily, until recently it was accepted wisdom that Pu[O.sub.2] is the chemically stable Pu oxide (1); showing no sign of reaction when exposed to air, it was [...]

Published
2003

9. Understanding the valency of rare earths from first-principles theory

Author

Strange, P., Svane, A., Temmerman, W.M., Szotek, Z., and Winter, H.

Subjects
Rare earth metals -- Magnetic properties, Valence -- Research, Environmental issues, Science and technology, Zoology and wildlife conservation
Abstract

It has been possible to use ab initio electronic-structure methods to make a systematic theoretical analysis of the rare-earth elements and their sulphides. This approach allows both the bonding s-d electrons and the f electrons to be described on an equal basis. It was established that both elemental rare earths and their sulphides progress in a similar way as a function of atomic number. There seems to be a direct connection between the difference in the number of the less well localized f electrons and the difference in energy between the two valence states.

Published
1999

26. The Science Case for 4GLS

Author

Allan, R.J., Allen, M.P., Alexandrov, A.S., Ashfold, M.N.R., Atkinson, R., Avaldi, L., Bain, C.D., Bancroft, J., Barrett, S.D., Barron, L.D., Bayliss, S., Becker, U., Benning, L.G., Berrah, N., Binns, C., Bisby, R.H., Bizau, J.M., Blake, R.J., Bowler, M.A., Bowyer, J., Brettle, J., Briggs, D., Brown, L.M., Brown, W.A., Burke, P.G., Cacho, C., Carter, R., Catlow, R., Cernik, R.J., Chesters, M., Clark, S.A., Clarke, D.T., Clarke, J.A., Codling, K., Cogdell, R., Connaughton, D., Connerade, J.P., Costello, J.T., Crapper, M.D., Creaser, C., Currell, F.J., Davies, P.B., de Jong, M., Dessent, C., Dhanak, V.R., Dobson, D.M., Dobson, P.J., Doig, A.J., Donovan, R.J., Dumas, P., Dunn, K., Dutuit, O., Dyke, J.M., Eastham, D.A., Egdell, R.G., Eland, J.H.D., Emerson, D.R., Eriksson, M., Erman, P., Evans, A., Evans, H., Evans, S., Field, T., Fielding, H., Fisher, A., Flavell, W.R., Ford, R., Frasinski, L.J., Freeman, N., Galayda, J.N., Gardner, P., Garside, J., Gay, N.J., Gejo, T., George, M., Gray, M.D., Greenshaw, T.J., Greig, D., Halsall, M.P., Hamilton, B., Harrison, N.M., Hasnain, S.S., Hatherly, P.A., Heathcote, P., Helliwell, J.R., Henderson, C.M.B, Hepburn, J., Hill, J., Hirst, G., Hirst, J.D., Holland, D.M.P., Horn, A.B., Horton, P., Hunt, M.R.C., Hutchinson, H., Inglesfield, J.E., Ivanov, V.K., Johnson, C.A.F., Johnson, L.N., Jones, D., Jones, F.H., Jones, G.R., Jones, L., Kadodwala, M., Karlsson, L., Kennedy, E.T., King, G.C., King, M.R.F., Kirkman, I.W., Kleese, K., Knight, P.L., Kylstra, N., Larkins, F.P., Latimer, C., Lawley, K.P., Leggett, G.J., Lewis, R.A., Lindsey, K., Lu, J.R., Lyng, F.M., Macdonald, M.A., Malins, A., Marangos, J.P., Margaritondo, G., Marsi, M., Marston, G., Martin, S.R., Martin-Fernandez, M.L., Mason, N.J., Matthew, J.A.D., McCoustra, M.R.S., McGilp, J., McGovern, I.T., McGrath, R., Meldrum, R.A., Meyer, M., Millar, T.J., Mitchell, D., Møller, S.P., Molster, F.J., Moriarty, P., Morin, P., Munro, I.H., Murdin, B.N., Nahon, L., Newell, W.R., Noble, C.J., Nordgren, E.J., Norman, P.R., O'Brien, P., O'Neill, P., O'Shea, P., Owen, H., Pain, R., Papiz, M., Parker, A., Parker, J., Parr, A., Pattrick, R., Pemble, M.E., Picardo, M., Pidgeon, C.R., Pinheiro, T.J.T., Poliakoff, E.D., Poole, M.W., Potts, A., Potvliege, R., Powis, I., Price, S.D., Quinn, F.M., Radford, S., Rachlew-Källne, E., Raval, R., Read, F.H., Reddish, T.J., Ridley, P.A., Roberts, G., Russell, A.E., Ryan, A.J., Sapelkin, A., Sato, S., Schneider, A., Seddon, E.A., Shaw, E.A., Shen, T., Sherwood, P., Šiller, L., Smith, A.D., Smith, D.A., Smith, I., Smith, S.L., Snowdon, K., Softley, T.P., Sokell, E., Southworth, S.H., Srivistava, G.P., Stankiewicz, M., Sule-Suso, J., Sutherland, J.C., Surman, M., Svensson, S., Taylor, A.O., Temmerman, W.M., Thomas, A., Tiddy, G.J., Tobin, M., Towns-Andrews, Elizabeth, Towrie, M., Truscott, G., Tuckett, R.P., Turner, Tracy, Twigg, M.V., Vagdama, P., van der Hart, H.W., Volk, M., Vrakkring, M.J.J., Walker, I.C., Wander, A., Wasserman, S.P., Watanabe, M., Weightman, P., Welton, T., West, J.B., Wharton, C.W., Whitehead, J.C., Williams, G.P., Winick, H., Withnall, R., Woodruff, D.P., and Zayats, A.

Subjects
Q1
Published
2001

31. Valency in Actinides

Author

Petit, L., Svane, A., Temmerman, W.M., and Szotek, Z.

Published
2000

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