Results 1 to 10 of about 142 (53)

Transport in magnetically ordered Pt nanocontacts [PDF]

, 2005
Pt nanocontacts, like those formed in mechanically controlled break junctions, are shown to develop spontaneous local magnetic order. Our density functional calculations predict that a robust local magnetic order exists in the atoms presenting low ...
A. Delin, C. Untiedt, David Jacob, J. Fernández-Rossier, J. J. Palacios, J. J. Palacios   +5 more
core   +3 more sources

Ab Initio Evidence for the Formation of Impurity d(3z^2-r^2) Holes in Doped La_{2-x}Sr_xCuO_4 [PDF]

, 2001
Using the spin unrestricted Becke-3-Lee-Yang-Parr density functional, we computed the electronic structure of explicitly doped La_{2-x}Sr_xCuO_4 (x = 0.125, 0.25, and 0.5).
A. Svane, A.D. Becke, C. Lee, C.G. Broyden, D. Haskel, D. Haskel, D.D. Johnson, E.A. Stern, J. Tahir-Kheli, J. Tahir-Kheli, J. Yu, J.K. Perry, J.K. Perry, J.K. Perry, Jamil Tahir-Kheli, Jason K. Perry, L.F. Mattheiss, M.T. Czyzyk, P.C. Hammel, P.J. Hay, V.I. Anisimov, W.E. Pickett, W.M. Temmerman, William A. Goddard   +23 more
core   +2 more sources

Calculation of Transport Parameters of SiO2 Polymorphs

VLSI Design, Volume 13, Issue 1-4, Page 311-315, 2001., 2001
Silica polymorphs have been analyzed, that are similar to the amorphous phase of SiO2; specifically, the α‐ and β‐quartz, and the α‐ and β‐cristobalite have been addressed. Two different ab initio methods have been used to calculate the full‐band structure and the electronic properties of the polymorphs. In particular, the Hartree‐Fock (HF) and Density‐
Elena Gnani, Susanna Reggiani, Renato Colle, Massimo Rudan   +3 more
wiley   +1 more source

The Antiferromagnetic Band Structure of La2CuO4 Revisited [PDF]

, 2000
Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. Under the restricted spin formalism (rho(alpha) equal to rho(beta)), the R-B3LYP band structure agrees well ...
Fife, J. M., Gallimore, Alec D., Haas, James M., Hargus, William A., Jankovsky, Robert, Jaworske, D. A., Malone, S., Mason, L., Sarmiento, C., Snyder, J. S.   +9 more
core   +3 more sources

Charge density analysis of two polymorphs of antimony(III) oxide [PDF]

, 2004
High-resolution X-ray diffraction data have been collected on the cubic polymorph of antimony(III) oxide (senarmontite) to determine the charge distribution in the crystal.
Brown, Trevor C., Dittrich, Birger, Spackman, Mark A., Turner, Peter, Whitten, Andrew E.   +4 more
core   +1 more source

The electronic structure of Be and BeO: Benchmark EMS measurements and LCAO calculations [PDF]

, 2003
The electronic band structures of Be and BeO have been measured by transmission electron momentum spectroscopy (EMS). The low atomic number of beryllium and the use of ultrathin solid films in these experiments reduce the probability of electron multiple
Dorsett, HE, Ford, MJ, Soulé de Bas, B
core   +1 more source

Ab initio calculations of the hydrogen bond

, 2002
Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers.
A. Shukla, A. Shukla, A. Shukla, A.H. Romero, B. Barbiellini, C.A. Coulson, E.D. Isaacs, E.D. Isaacs, J. Friedel, K. Liu, L. Ojamäe, M. Bräuchler, P. Pattison, R.N. Barnett, S. Bratoz, S. Ragot, T.K. Ghanty, W. Weyrich   +17 more
core   +1 more source

Ab initio many-body calculations on infinite carbon and boron-nitrogen chains

, 2002
In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms.
A. Abdurahman, A. Abdurahman, A. Abdurahman, A. Karpfen, A. Rubio, A. Shukla, A. Shukla, Alok Shukla, Ayjamal Abdurahman, C.-H. Kiang, D.J. Klein, D.R. Armstrong, D.R. Armstrong, E.J. Bylaska, G. von Helden, H. Handschuh, H.-Y. Zhu, J. Dong, J. Hunter, J. Hunter, J.D. Watts, J.M.L. Martin, L. Lou, L.A. Eriksson, M. Côté, M. Kertész, M. Kertész, M. Saito, M. Springborg, M. Springborg, M. Teramae, M. Yu, M.J. Rice, Michael Dolg, N.G. Chopra, P. Fuentealba, Ph. Dugourd, R.J. Lagow, R.O. Jones, R.S. Lee, R.T. Paine, R.T. Paine, T. Torelli, V. Derycke, V.I. Kasatochkin, X. Blase   +45 more
core   +2 more sources

The Finite Size Error in Many-body Simulations with long-Ranged Interactions

, 2006
We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths.
David M. Ceperley, Markus Holzmann, P. Nozieres, R. Needs, Richard M. Martin, Simone Chiesa, V. R. Saunders   +6 more
core   +1 more source

First-principles calculations of the phase stability of TiO2 [PDF]

, 2002
Published ...
A. D. Becke, A. Fahmi, A. Fujishima, A. Navrotsky, B. G. Searle, B. Silvi, C. J. Howard, C. Lee, C. Lee, C. N. R. Rao, C. R. A. Catlow, D. G. Isaak, D. Vanderbilt, G. L. Haller, H. Arashi, H. J. Monkhorst, H. Sato, I. E. Grey, I. J. Fritz, J. D. Pack, J. F. Mammone, J. F. Mammone, J. Haines, J. Haines, J. K. Burdett, J. K. Dewhurst, J. Muscat, J. Muscat, J. Muscat, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. Staun Olsen, Joseph Muscat, K. Lagarec, K. M. Glassford, K. Rosciszewski, K. V. K. Rao, L. C. Ming, L. C. Wilson, L. Gerward, L. Liu, L. S. Dubrovinsky, M. C. Payne, M. Causà, M. H. Manghnami, M. Mikami, M. Ramamoorthy, N. A. Bendeliani, N. Funamori, N. M. Harrison, Nicholas M. Harrison, P. A. M. Dirac, P. J. D. Lindan, P. J. D. Lindan, P. Reinhardt, P. Reinhardt, R. A. Robie, R. Colle, R. G. McQueen, S. D. Mo, S. Endo, S. H. Vosko, T. Arlt, T. Mitsuhashi, T. Sekiya, U. von Barth, V. Swamy, V. Swamy, Varghese Swamy, W. C. Mackrodt, Y. Kudoh, Y. Syono   +75 more
core   +1 more source