Outputs (4)

First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms (2005)
Journal Article
Timon, V., Brand, S., Clark, S., Gibson, M., & Abram, R. (2005). First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms. Physical review B, 72(3), https://doi.org/10.1103/physrevb.72.035327

The ab initio studies presented here employed a pseudopotential-plane-wave method in order to obtain the minimum-energy configurations of various 22 GaN0001 surfaces involving N, Al, Ga, In, and As atoms. Comparison of the various possible reconstruc... Read More about First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms.

Ab initio dynamics study of poly-para-phenylene vinylene (2005)
Journal Article
Zheng, G., Clark, S., Tulip, P., Brand, S., & Abram, R. (2005). Ab initio dynamics study of poly-para-phenylene vinylene. The Journal of Chemical Physics, 123(2), Article 024904. https://doi.org/10.1063/1.1955516

We present an ab initio dynamics investigation within a density-functional perturbation theory framework of the properties of the conjugated polymer poly-para-phenylene vinylene (PPV) in both the isolated chain and crystalline states. The calculated... Read More about Ab initio dynamics study of poly-para-phenylene vinylene.

Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN (0001) surface (2005)
Journal Article
Timon, V., Brand, S., Clark, S., & Abram, R. (2005). Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN (0001) surface. Journal of Physics: Condensed Matter, 17(1), 17-26. https://doi.org/10.1088/0953-8984/17/1/002

In the first-principles calculations presented here we employ a density functional formalism using a pseudopotential plane-wave basis set in order to obtain the minimum energy configurations of various GaN(0001) 2 × 2 surfaces involving N atoms. The... Read More about Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN (0001) surface.

Screened Exchange Calculations of Semiconductor Band Structures (2005)
Presentation / Conference Contribution
Gibson, M. C., Clark, S. J., Brand, S., & Abram, R. A. (2004, July). Screened Exchange Calculations of Semiconductor Band Structures. Presented at 27th International Conference on the Physics of Semiconductors : ICPS-27., Flagstaff, Arizona

We have calculated the band structures of several group IV and III-V semiconductors from first principles. The technique we have employed is the screened exchange method, which is an extension of the commonly used Kohn-Sham density functional theory... Read More about Screened Exchange Calculations of Semiconductor Band Structures.