Search Results - "Warschkow, O"

Electronic structure of amorphous indium oxide transparent conductors by Rosen, J., Warschkow, O.

“…Using empirical atomistic simulations and density functional theory (DFT), we examine the atomic and electronic structure of pure-and tin-doped indium oxide in…”
Get full text

Electronic structure of two interacting phosphorus δ -doped layers in silicon by Carter, D. J., Warschkow, O., Marks, N. A., McKenzie, D. R.

“…Density functional theory is used to quantify the interaction of a pair of 1/4-monolayer phosphorus delta -doped layers in silicon. We investigate changes in…”
Get full text

Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory by Warschkow, O, Bennett, J. M, Miwa, J. A, Lopinski, G. P, Rosei, F, McKenzie, D. R, Marks, N. A

“…The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure…”
Get full text

n-type doping of germanium from phosphine: early stages resolved at the atomic level by Scappucci, G, Warschkow, O, Capellini, G, Klesse, W M, McKenzie, D R, Simmons, M Y

“…To understand the atomistic doping process of phosphorus in germanium, we present a combined scanning tunneling microscopy, temperature programed desorption,…”
Get full text

A theoretical and experimental study of lead substitution in calcium hydroxyapatite by Ellis, D E, Terra, Joice, Warschkow, O, Jiang, M, González, Gabriela B, Okasinski, J S, Bedzyk, M J, Rossi, Alexandre M, Eon, Jean-Guillaume

“…Characterization of lead substitution for calcium in hydroxyapatite (CaHA) is carried out, using experimental techniques and Density Functional theoretical…”
Get more information

Molecular adsorption on silicon (001): A systematic evaluation of size effects in slab and cluster models by Tracey, D. F., Delley, B., McKenzie, D. R., Warschkow, O.

“…First-principles calculations are in wide use today to describe chemical processes occurring on the silicon (001) surface. The number of atoms that can be…”
Get full text

Density functional study of oxygen on Cu(100) and Cu(110) surfaces by Duan, X., Warschkow, O., Soon, A., Delley, B., Stampfl, C.

Get full text

Electronic structure of phosphorus and arsenic δ -doped germanium by Carter, D. J., Warschkow, O., Gale, J. D., Scappucci, G., Klesse, W. M., Capellini, G., Rohl, A. L., Simmons, M. Y., McKenzie, D. R., Marks, N. A.

“…Density functional theory in the LDA+U approximation is used to calculate the electronic structure of germanium delta doped with phosphorus and arsenic. We…”
Get full text

Structure and local-equilibrium thermodynamics of the c(2x2) reconstruction of rutile TiO2 (100) by Warschkow, O, Wang, Y, Subramanian, A, Asta, M, Marks, L D

“…We resolve the structure of a c(2x2) reconstruction of the rutile TiO2 (100) surface using a combination of transmission electron diffraction, direct methods…”
Get full text

Phosphine dissociation on the Si(001) surface by WILSON, H. F, WARSCHKOW, O, MARKS, N. A, SCHOFIELD, S. R, CURSON, N. J, SMITH, P. V, RADNY, M. W, MCKENZIE, D. R, SIMMONS, M. Y

“…Density functional calculations are performed to identify features observed in STM experiments after phosphine (PH3) dosing of the Si(001) surface. On the…”
Get full text

Elastic properties of Tin+1AlCn and Tin+1AlNn MAX phases by Cover, M. F., Warschkow, O., Bilek, M. M. M., McKenzie, D. R.

“…The MAX phases are a class of nano‐laminate materials with a unique combination of ceramic and metallic properties. Experimental investigation of the…”
Get full text

Phosphine adsorption and dissociation on the Si(001) surface : An ab initio survey of structures by WARSCHKOW, O, WILSON, H. F, MARKS, N. A, SCHOFIELD, S. R, CURSON, N. J, SMITH, P. V, RADNY, M. W, MCKENZIE, D. R, SIMMONS, M. Y

Get full text

NH3 on Si(001) : Can Gaussian cluster and planewave slab models agree on energetics? by WARSCHKOW, O, MCDONELL, T. L, MARKS, N. A

“…We critically evaluate the use of cluster and periodic slab models in describing the NH3/Si(001) molecule-surface reaction system. We show that considerable…”
Get full text

Direct observation of charge transfer at a MgO(111) surface by Subramanian, A, Marks, L D, Warschkow, O, Ellis, D E

“…Transmission electron diffraction (TED) combined with direct methods have been used to study the sqrt[3]xsqrt[3]R30 degrees reconstruction on the polar (111)…”
Get full text

Evolution of classical/quantum methodologies: applications to oxide surfaces and interfaces by Ellis, D.E., Warschkow, O.

“…First-principles quantum chemical approaches have evolved in the direction of greater precision for describing properties of small molecules, and with reduced…”
Get full text

Molecular dissociation of group-V hydrides on Si(001) by MCDONELL, T. L, MARKS, N. A, WARSCHKOW, O, WILSON, H. F, SMITH, P. V, RADNY, M. W

Get full text

Solution of the p(2×2) NiO( [formula omitted]) surface structure using direct methods by Erdman, N, Warschkow, O, Ellis, D.E, Marks, L.D

“…A solution for the p(2×2) NiO( 1 1 1 ) surface reconstruction was obtained using direct methods applied to X-ray diffraction data. The solution was refined…”
Get full text

Doping and STM tip-induced changes to single dangling bonds on Si(0 0 1) by Reusch, T.C.G., Warschkow, O., Radny, M.W., Smith, P.V., Marks, N.A., Curson, N.J., McKenzie, D.R., Simmons, M.Y.

“…We have studied single Si dangling bonds on the Si(0 0 1) surface using scanning tunnelling microscopy (STM) and density functional theory (DFT) calculations…”
Get full text

Atomic-scale observation and control of the reaction of phosphine with silicon by Schofield, S. R., Curson, N. J., Simmons, M. Y., Warschkow, O., Marks, N. A., Wilson, H. F., McKenzie}, D. R., Smith, P. V., Radny, M. W.

“…The ability to identify and control the pathway by which chemical reactions occur at the level of individual atoms will be of enormous benefit in the coming…”
Get full text

Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface by Lyle, M. J., Warschkow, O., Delley, B., Stampfl, C.

Get full text