Theoretical & Computational Materials Physics Dr. Charles W. Myles Professor of Physics Theoretical & Computational Materials Physics Semiconductor Materials Thermoelectric Materials First-Principles Calculations Structural & Electronic Properties Vibrational & Thermal Properties Transport Properties

Properties of Semiconductors Type I Clathrates Type II Clathrates Theoretical/Computational Materials Physics Professor Charles W. Myles Properties of Semiconductors First-Principles Calculations Clathrate Semiconductors & Thermoelectrics Structural, Electronic, & Vibrational Properties Electronic & Thermal Transport Lattice Constant vs. x in NaxSi136 Calculated Type I Clathrates Si46, Ge46, Sn46 Type II Clathrates Si136, Ge136, Sn136 X-Ray Data Data

Professor Charles W. Myles Theoretical/Computational Materials Physics Professor Charles W. Myles Calculated & Measured Heat Capacity vs. Temperature: Biswas, Myles, et al., J. Appl. Phys. 104, 033535 (2008). Calculated & Measured Raman Spectra: Nolas, Myles, et al. J. Appl. Phys. 92, 7225 (2003). Data Theory Theory Theory Data Calculated Lattice Constant vs. x in NaxSn136, KxSn136, RbxSn136 & CsxSn136, Xue & Myles, unpublished (2015) Data Theory