Theoretical and Computational Texas Tech University Dr. Charles W. Myles Professor of Physics Department of Physics Texas Tech University Charley.Myles@ttu.edu http://www.phys.ttu.edu/~cmyles Theoretical and Computational Materials Physics

Theoretical and Computational Materials Physics Semiconductor Materials Thermoelectric Materials First-Principles Calculations Structural & Electronic Properties Vibrational & Thermal Properties Transport Properties

Properties of Semiconductors Theoretical/Computational Materials Physics, Professor Charles W. Myles Properties of Semiconductors First-Principles Calculations Clathrate Semiconductors Thermoelectrics Structural & Electronic Properties Vibrational Properties Electronic & Thermal Transport

Type I & Type II Clathrates Type I Clathrates Si46, Ge46, Sn46 Type II Clathrates Si136, Ge136, Sn136

Calculated & Measured Raman Spectra: Nolas, Myles, et al. Theoretical/Computational Materials Physics, Professor Charles W. Myles Lattice Constant vs. x in NaxSi136 l Calculated X-Ray Data Calculated & Measured Raman Spectra: Nolas, Myles, et al. J. Appl. Phys. 92, 7225 (2003).

Theoretical/Computational Materials Physics, Professor Charles W. Myles Major headline statement set on two lines here First level bullet treatment here Second level bullet treatment Third level bullet treatment

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SECONDARY COLOR PALETTE FOR INFORMATION GRAPHICS (IG) (charts, graphs, diagrams, etc.) IG Dark Red 181 / 12 / 0 IG Blue 5 / 33 / 71 IG Ochre 189 / 140 / 0 IG Olive 63 / 74 / 19 IG Brown 113 / 61 / 4 IG Purple 92 / 28 / 73 IG Terracotta 184 / 61 / 0 IG Gray 100 / 100 / 100

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