Recent advances in theory and computational algorithms together with available high-performance computing power have been successfully utilized in the simulation, modeling, optimization and design of complex materials, especially semiconductor materials. Symposium YY, 'Computational Semiconductor Materials Science' held at the April 25-29, 2011 MRS Spring Meeting in San Francisco, California, focused on the theoretical and computational aspects of semiconductor materials and devices. The topics discussed in this symposium cover a broad range from the fundamental theory and computational methods of semiconductor materials to the multi-scale modeling and design of functional semiconductor devices, which include phase change materials, correlated and spintronic materials, photovoltaic and photoelectrochemical materials, spectroscopy of materials, defects in semiconductors and large scale simulations of alloys, liquids, and amorphous materials. In addition to conventional bulk and thin film semiconductors, electronic and transport properties of carbon nanostructures, transition-metal oxides and related semiconductor nanostructures are also included.

Table of Contents:
Part I. Defects in Semiconductors: 1. Electronic structure of O-vacancy in high-κ dielectrics and oxide semiconductors Kee Joo Chang; 2. First principles predictions of intrinsic defects in aluminum arsenide, AlAs Peter Schultz; Part II. Method of Electronic Structure Calculations: 3. The absorption of diamondoids from time-dependent density functional calculations Márton Vörös; 4. Second-harmonic generation spectroscopy from time-dependent density-functional theory Eleonora Luppi; Part III. Low-Dimensional Materials: 5. Electronic structure and optical absorption of fluorographene Li Yang; 6. Multiscale modeling of a quantum dot heterostructure Parijat Sengupta; Part IV. Semiconducting Energy Materials: 7. Structural, electronic and defect properties of Cu2ZnSn(S,Se)4 alloys Xin-Gao Gong; Part V. Magnetic Semiconductors: 8. Magnetic properties of polar ZnO surfaces from ab-initio calculations Guntram Fischer; Part VI. Phase Change Materials, Surfaces, and Interfaces: 9. Electronic excitation induced solid-state amorphization in Ge-Sb-Te alloy Shengbai Zhang; 10. Defect-free and defective surfaces of the pyrochlore oxide La2Zr2O7: a theoretical study Yves Mantz; 11. First principles analysis of ultra-thin silicon films with dimer structures Eiji Kamiyama; Part VII. Poster Session: 12. Ferromagnetism in undoped semiconductors Ying Dai; 13. Effects of direct lateral current injection on the performance, overall efficiency and emission distribution in GaN LED structures: a 2D computational study Pyry Kivisaari; 14. Density-functional theory study of hydrogen induced platelets in silicon Jean-Paul Crocombette; 15. Temperature induced evolution of bond-centered hydrogen (BCH) defects in crystalline silicon: dynamical, electronic, vibrational and optical signatures Anatoli Shkrebtii; 16. Temperature dependent optical response of Si(100): theory vs. experiment Anatoli Shkrebtii; 17. Electronic structure calculations using a modified Thomas–Fermi approximation Michael Tilton; 18. Electron position: jumping in double concentric quantum rings Igor Filikhin.