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Your search keyword '"P.R. Briddon"' showing total 9 results
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9 results on '"P.R. Briddon"'

1. Hyperfine interaction of H-divacancy in diamond

Author

M.K. Atumi, J.P. Goss, P.R. Briddon, A.M. Gsiea, and M.J. Rayson

Subjects
DFT, Hydrogen, EPR, Diamond, Physics, QC1-999
Abstract

We present a first principles density functional theory study of microscopic properties of hydrogen defect centres in diamond. Several configurations, involving interstitial hydrogen impurities, have been considered either forming with other defects, such as hydrogen defects and vacancies. The atomic structures, and hyperfine parameters of hydrogen result compared with the experimental data on electrically active centres in synthetic diamond. Based on Local density functional theory our calculations are in excellent agreement with one interpretation of electron paramagnetic resonance of hydrogen in diamond.

Published
2020
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2. A study of polybromide chain formation using carbon nanomaterials via density functional theory approach

Author

A. Yaya, C.P. Ewels, J.K. Efavi, B. Agyei-Tuffour, K. Kan-Dapaah, B. Onwona-Agyeman, E.K.K. Abavare, Ali Hassanali, and P.R. Briddon

Subjects
dft, lda, polybromides, carbon nanomaterials, Engineering (General). Civil engineering (General), TA1-2040
Abstract

We use a density functional theory approach under the local density approximation (DFT/LDA) to describe the formation of polybromide chain structures, their stretching frequency modes and charge transfer induced by the interaction of these molecules with a graphene sheet. In many cases, we find polybromides to be more thermodynamically stable than the equivalent Br2 molecular structures adsorbed on graphene sheet. This results in lower frequency stretch modes at around 170–190 cm−1. We propose that these are rarely observed experimentally due to the bromination techniques used, which introduces molecular Br2 into the carbon host material. Charge transfer with their host material means that these molecules and their associated hole charge in the neighbouring carbon materials, are then coulombically repelled from other bromine molecules which acts as a barrier to combination into polybromides. Our calculated barrier for polybromide formation (2Br2→Br4) on a graphene sheet was 0.35 eV which is an exothermic process with an enthalpy value of −0.28 eV. Therefore, thermodynamically, chain polybromide formation seems to be favourable but kinetically, is unlikely, since there is an activation barrier that needs to be overcome to give stable bromine chain structures.

Published
2016
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3. Density functional theory study of substitutional oxygen in diamond

Author

K.M. Etmimi, P.R. Briddon, A.M. Abutruma, A. Sghayer, and S.S. Farhat

Subjects
density functional theory, diamond, oxygen, hyperfine interaction, Physics, QC1-999
Abstract

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and substitutional oxygen as nearest neighbours. We present ab initio calculations of substitutional oxygen in diamond in terms of stability, electronic structures, geometry and hyperfine interaction and show that substitutional oxygen with C_{2v}, S=1 is the ground state configuration. We find that oxygen produces either a donor or acceptor level depending on the position of the Fermi level.

Published
2016
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6. Chapter 6 The Ab Initio Cluster Method and the Dynamics of Defects in Semiconductors

Author

R. Jones and P.R. Briddon

Subjects
business.industry, Chemistry, Band gap, Ab initio, Diamond, engineering.material, Theoretical physics, Semiconductor, Computational chemistry, Functional methods, Cluster (physics), engineering, Density functional theory, Physics::Atomic Physics, business, Basis set
Abstract

Publisher Summary This chapter discusses the basis of the two main ab initio methods: Hartree–Fock and density functional theories. The chapter describes their application to atomic clusters using a localized basis set. It focuses on some applications that have been made of the formalism to defects in diamond, Si, and other semiconductors, although the theory is used to treat many other systems. Hartree–Fock methods are championed by chemists but are unable to account for the quasi-particle spectrum of metals, and, perhaps for this reason, density functional methods are favored by physicists. It is usually the case that density functional theory finds band gaps smaller than the experimental values. Hartree–Fock methods, on the other hand, usually predict band gaps much larger than experimental values. Both methods could be used to treat clusters or supercells.

Published
1998
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8. List of contributors

Author

R. Accomo, N. Achtziger, S.J.A. Adams, I. Akasaki, J.P. Albert, H. Amano, R. André, A. Antonelli, M. Asif Khan, R.L. Aulombard, R.F. Austin, G. Balestrino, R. Baltramiejūnas, F. Bechstedt, N. Bécourt, L. Bergman, J. Bernholc, D. Bertho, CM. Bertoni, S. Billat, M. Boćkowski, C. Bodin, C. Bodin-Deshayes, E.B. Boiko, P. Boring, A. Bouhelal, G. Bratina, K.F. Brennan, P.R. Briddon, O. Briot, I. Broser, A. Bsiesy, E. Bucher, A. Burchard, G. Cantwell, C.H. Carter, T. Castro, B.C. Cavenett, D.J. Chadi, K.M. Chen, X. Chen, H. Cheng, W.J. Choyke, N.E. Christensen, J. Cibert, R. Cingolani, T. Cloitre, P.I. Cohen, A.T. Collins, H.L. Cotal, A. Cricenti, M. Dabbicco, L.S. Dang, R.F. Davis, M. Deicher, J.M. DePuydt, B. Dischler, V.A. Dmitriev, J.F. Donegan, J.P. Doran, J.J. Dubowski, L. Eckey, J.A. Edmond, A.L. Efros, R.J. Egan, F. Engelbrecht, W. Evstropov, M. Fanciulli, R.D. Feldman, A.C. Felici, M. Ferrara, L. Ferrari, D.K. Ferry, G. Feuillet, M. Fiedler, F. Finocchi, R. Fischer, G. Fishman, A. Franciosi, Ch. Fricke, S.I. Frolov, D. Fuchs, G. Galli, S.V. Gaponenko, F. Gaspard, V.I. Gavrilenko, V. Gavryushin, W. Gebhardt, I.N. Germanenko, J. Geurts, K.P. Geyzers, B. Gil, W. Gladfelter, G. Gleitsman, E.O. Göbel, C. Godet, O. Goede, I. Gorczyca, V.P. Gribkovskii, I. Grzegory, H.-E. Gumlich, R.L. Gunshor, A.L. Gurskii, J. Gutowski, F. Gygi, M.A. Haase, C Haberstroh, W.C. Harsch, I. Hauksson, S. Hayashi, J. Hegarty, W. Heimbrodt, K. Heime, V. Heine, R. Heitz, R. Helbig, B. Henderson, F. Henneberger, R. Hérino, J. Hermans, M. Heuken, A. Hoffmann, H. Hoffmann, N. Hoffmann, H. Hofsäss, T.P. Humphreys, R.W. Hunt, S. Iarlori, S. Iida, K. Ikoma, J.P. Itie, K. Jacobs, S.G. Jahn, J.M. Jancu, C. Jaussaud, T. Jentzsch, R.L. Johnson, R. Jones, C. Jouanin, P.H. Jouneau, J. Jun, V. Jungnickel, D. Juodžbalis, S.A. Kajihara, J. Kanicki, S. Karmann, H. Katayama-Yoshida, Y. Kawakami, A. Kazlauskas, A. Kean, M.R.H. Khan, R.D. King-Smith, H. Kinto, U. Kißmann, A. Klimakow, N.I. Klyui, N. Koide, P. Koidl, H.-S. Kong, H.S. Kong, Th. König, J. Kono, V.K. Kononenko, M. Kotaki, C. Kreß, T. Krings, St. Krukowski, V. Kubertavicius, G.H. Kudlek, W. Kuhn, K. Kunc, Y. Kuroda, J.N. Kuznia, K.W. Kwak, G. Labrunie, D.B. Laks, W.R.L. Lambrecht, S. Lankes, V. Yu. Lebed, T. Lei, S. Leibenzeder, M. Lepore, T. Licht, M. Ligeon, I. Yu. Linkov, E. Litwin-Staszewska, S. Logothetidis, G. Luce, E.V. Lutsenko, M. Ch. Lux-Steiner, F. Madéore, R. Magerle, H.-E. Mahnke, K. Maier, I.E. Malinovskii, K. Manabe, M. Marinelli, B.G. Markey, A. Markwitz, T. Marshall, H. Mathieu, H. Matsunami, J.O. McCaldin, T.C. McGill, S.W.S. McKeever, J. Meier, I. Mihalcescu, E. Milani, A.I. Mitcovets, T. Mitsuyu, N. Miura, R.J. Molnar, E. Molva, M. Morohashi, Ya.V. Morozenko, T.D. Moustakas, A. Mujica, G. Mula, F. Muller, W. Müller-Sebert, A. Muñoz, A. Mura, A. Naumov, R.J. Needs, R.J. Nemanich, R. Nicolini, A.V Nurmikko, K.P. O'Donnell, T. Oguchi, K. Ohkawa, S. Okamoto, N. Okazaki, H. Okumura, M.A. Osman, J.W. Palmour, E.C. Paloura, M. Palummo, A. Paoletti, A.M. Papon, P. Paroli, M. Parrinello, G. Pensl, E. Pereira, P. Perlin, J. Petalas, W. Pfeiffer, M.C. Phillips, F.G Pikus, I. Pinter, M. Pirzer, U. Pohl, U.W. Pohl, H.M. Polatoglou, A. Polian, R. Polini, B.E. Ponga, J.L. Ponthenier, S. Porowski, J.F. Prins, K.A. Prior, J. Puls, J. Qiu, A. Qteish, G. Raciukaitis, L. Reining, T. Reisinger, M. Restle, M. Righini, P. Rodríguez-Hernández, S.J. Rolfe, R. Romestain, VD. Ryzhikov, B. Sailer, D. Sander, L. Santos, T. Sasaki, M. Sawada, G. Scamarcio, M.A. Scarselli, M. Schadt, A. Schneider, J. Schneider, A. Schöner, A. Schülzgen, S. Selci, M. Shinohara, J. Simpson, L. Sorba, B. Spellmeyer, R.P. Stanley, H. Stanzl, R.A. Stein, H. Stewart, I. Suemune, G. Sulzer, T. Suski, W. Suttrop, J.F. Swenberg, M.R. Taghizadeh, S. Takeyama, T.L. Tansley, A. Tebano, P. Thurian, E. Tosatti, C. Trager-Cowan, N. Troullier, I. Tschentscher, N. Tsuboi, A. Tsujimura, K. Tsukioka, P.A. Tupenevich, K.F. Turner, H. Uchiki, M. Uhrmacher, B. Ullrich, D. Uttamchandani, C.G. Van de Walle, J. van der Weide, J.M. Van Hove, D. Vanderbilt, L. Vanzetti, D. Vasileska, J.C. Vial, H.P. Wagner, U. Wahl, H. Waldmann, CT. Walker, E.G. Wang, M.W. Wang, S.Y. Wang, Y. Wang, V. Weinhold, T. Wiehert, C. Wild, W. Witthuhn, H. Wolf, K. Wolf, M. Wörz, G.P. Yablonskii, M. Yagi, S. Yamaga, M. Yamanaka, F. Yang, S. Yoshii, A. Yoshikawa, X. Yu, W. Zeitz, and L.G. Zimin

Published
1993
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