Computational characterization of LuSb to determine k-space orientation

CHED 963

Teresa M. J. Beary1, Yongbin Lee2, and Bruce Harmon2. (1) Department of Chemistry, Cornell College, 600 First Street SW, Mount Vernon, IA 52314, (2) Ames Lab & Iowa State University, Ames, IA 50010
Within the local density approximation (LDA) the electronic structure of LuSb was calculated using the full potential linear augmented plane wave method in order to determine the kz coordinate of photoemission spectra from a sample of LuSb. The experimental data were visually compared with our computed electronic energy band plots and Fermi surface graphs, and a reasonable match occurred at kz = 0.95. A related computational study modeled the pressure induced phase transition of LuSb from the NaCl crystal structure to the CsCl crystal structure.
 

Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster

Division of Chemical Education

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008