Ab initio studies of strained wurtzite GaN surfaces

Timon, V; Brand, S; Clark, SJ; Abram, RA

doi:10.1088/0953-8984/16/4/002

Band gap modification of single-walled carbon nanotube and boron nitride nanotube under a transverse electric field (2004)
Journal Article
Chen, C., Lee, M., & Clark, S. (2004). Band gap modification of single-walled carbon nanotube and boron nitride nanotube under a transverse electric field. Nanotechnology, 15(12), 1837-1843. https://doi.org/10.1088/0957-4484/15/12/025

Investigation on exchange and correlation holes in a strongly confined electron gas (2004)
Journal Article
Clark, S., & Rushton, P. (2004). Investigation on exchange and correlation holes in a strongly confined electron gas. Journal of Physics: Condensed Matter, 16(28), 4833-4844. https://doi.org/10.1088/0953-8984/16/28/006

Ab initio calculations of the structural and electronic properties of HgmTen clusters (2004)
Journal Article
Wang, X., Clark, S., & Abram, R. (2004). Ab initio calculations of the structural and electronic properties of HgmTen clusters. Physical review B, 70(23), Article 235328. https://doi.org/10.1103/physrevb.70.235328

Gas molecule effects on field emission properties of single-walled carbon nanotube (2004)
Journal Article
Chen, C., Lee, M., & Clark, S. (2004). Gas molecule effects on field emission properties of single-walled carbon nanotube. Diamond and Related Materials, 13(4-8), 1306-1313. https://doi.org/10.1016/j.diamond.2003.11.081

Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans (2004)
Journal Article
Smith, C., Smith, P., Thomas, R., Robins, E., Collings, J., Dai, C., …Marder, T. (2004). Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans. Journal of materials chemistry, 14(3), 413-420. https://doi.org/10.1039/b314094f

The compounds 4-ROC6F4C[triple bond, length as m-dash]CPh (4) where R = Me (a), Et (b), Prn (c), Pri (d), Bun (e), n-C5H11 (f), PhCH2 (g), PhCH2CH2 (h), 4-MeC6H4 (i), 4-EtC6H4 (j) and menthyl (k), have been prepared by reaction of C6F5C[triple bond,... Read More about Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans.

Field penetration induced charge redistribution effects on the field emission properties of carbon nanotubes - a first-principle study (2004)
Journal Article
Chen, C., Lee, M., & Clark, S. (2004). Field penetration induced charge redistribution effects on the field emission properties of carbon nanotubes - a first-principle study. Applied Surface Science, 228(1-4), 143-150. https://doi.org/10.1016/j.apsusc.2004.01.004

First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene (2004)
Journal Article
Zheng, G., Clark, S., Brand, S., & Abram, R. (2004). First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene. Journal of Physics: Condensed Matter, 16(47), 8609-8620. https://doi.org/10.1088/0953-8984/16/47/013

We present first-principles investigations of the structural and electronic properties of PPV in both the isolated chain and the crystalline state. The calculations are mainly based on the local density approximation within density functional theory.... Read More about First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene.

Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation (2004)
Journal Article
Cheung, D., Clark, S., & Wilson, M. (2004). Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. The Journal of Chemical Physics, 121(18), 9131-9139. https://doi.org/10.1063/1.1802231

Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data have been obtained for a series of temperatures in the... Read More about Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation.

Dielectric and vibrational properties of amino acids (2004)
Journal Article
Tulip, P., & Clark, S. (2004). Dielectric and vibrational properties of amino acids. The Journal of Chemical Physics, 121(11), 5201-5210. https://doi.org/10.1063/1.1781615

We calculate polarizabilitytensors and normal mode frequencies for the amino acids alanine, leucine, isoleucine, and valine using density functionalperturbation theory implemented within the plane wave pseudopotential framework. It is found that the... Read More about Dielectric and vibrational properties of amino acids.

Ab initio studies of strained wurtzite GaN surfaces (2004)
Journal Article
Timon, V., Brand, S., Clark, S., & Abram, R. (2004). Ab initio studies of strained wurtzite GaN surfaces. Journal of Physics: Condensed Matter, 16(4), 531-542. https://doi.org/10.1088/0953-8984/16/4/002

In GaN and other group III nitrides the considerable lattice mismatch with the substrates normally employed during growth, such as sapphire, 6H-SiC and ZnO, can lead to the presence of strain which may affect the surface properties. Here we have stud... Read More about Ab initio studies of strained wurtzite GaN surfaces.

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